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


CHEMDIV-ZINC04064597

 MMsINC code: MMs00924771
Type: Neutral
Formula: C21H22N2O2
SMILES:   O=C1N(C(=O)C2C1CC(CC2)C)c1ccc(cc1)Cc1ccncc1
InChI:   InChI=1/C21H22N2O2/c1-14-2-7-18-19(12-14)21(25)23(20(18)24)17-5-3-15(4-6-17)13-16-8-10-22-11-9-16/h3-6,8-11,14,18-19H,2,7,12-13H2,1H3/t14-,18+,19-/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)=79.08 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 334.419 g/mol  logS: -4.48637  SlogP: 3.59797  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.114694  Sterimol/B1: 2.17242  Sterimol/B2: 4.28844  Sterimol/B3: 4.53668
  Sterimol/B4: 6.53003  Sterimol/L: 15.2445 
 
 Surface and Volume Properties
  Accessible surface: 575.988  Positive charged surface: 403.185  Negative charged surface: 172.802  Volume: 330.625
  Hydrophobic surface: 484.88  Hydrophilic surface: 91.108
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 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.