logo   logo
logo Search | Help | MolPaint | Roadmap | Credits | Feedback


ANALYTICONDISCOVERY-ZINC04237228

 MMsINC code: MMs00033107
Type: Neutral
Formula: C28H32N4O3
SMILES:   O(C)c1ccccc1NC(=O)N1CC2CC(C1)CN1C2=CC=C(c2ccccc2CN(C)C)C1=O
InChI:   InChI=1/C28H32N4O3/c1-30(2)17-20-8-4-5-9-22(20)23-12-13-25-21-14-19(16-32(25)27(23)33)15-31(18-21)28(34)29-24-10-6-7-11-26(24)35-3/h4-13,19,21H,14-18H2,1-3H3,(H,29,34)/t19-,21+/m0/s1

Download   format file 
Drug Similarity  |  Similarity to PDB ligands  
This browser does not support Java Applets.
Get the latest Java Plug-in here.
download 2D Mol File



download 3D Mol File

Potential Energy
Epot(MMFF94)=140.478 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 472.589 g/mol  logS: -4.64639  SlogP: 4.3165  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.27179  Sterimol/B1: 2.38125  Sterimol/B2: 4.67716  Sterimol/B3: 7.17378
  Sterimol/B4: 8.88532  Sterimol/L: 14.2127 
 
 Surface and Volume Properties
  Accessible surface: 691.655  Positive charged surface: 521.455  Negative charged surface: 170.2  Volume: 461.875
  Hydrophobic surface: 641.667  Hydrophilic surface: 49.988
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 0
  search links for this molecule:  
   

Ions/Tautomers related molecules


MMs00033108
ANALYTICONDISCOVERY-ZINC04237228