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


CHEMDIV-ZINC04056349

 MMsINC code: MMs00924218
Type: Neutral
Formula: C27H35N3O3
SMILES:   O(C)c1ccccc1N1CCN(CC1)C(=O)C(NC(=O)C1CCCCC1)Cc1ccccc1
InChI:   InChI=1/C27H35N3O3/c1-33-25-15-9-8-14-24(25)29-16-18-30(19-17-29)27(32)23(20-21-10-4-2-5-11-21)28-26(31)22-12-6-3-7-13-22/h2,4-5,8-11,14-15,22-23H,3,6-7,12-13,16-20H2,1H3,(H,28,31)/t23-/m1/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)=182.573 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 449.595 g/mol  logS: -5.43455  SlogP: 3.65157  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0878415  Sterimol/B1: 4.05975  Sterimol/B2: 4.56072  Sterimol/B3: 4.80214
  Sterimol/B4: 6.88367  Sterimol/L: 18.7764 
 
 Surface and Volume Properties
  Accessible surface: 747.433  Positive charged surface: 551.596  Negative charged surface: 195.837  Volume: 450.875
  Hydrophobic surface: 688.027  Hydrophilic surface: 59.406
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 1
  search links for this molecule:  
   

Ions/Tautomers related molecules: no related molecules available.