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


COMGENEX-ZINC06832923

 MMsINC code: MMs01212221
Type: Neutral
Formula: C21H30N2O3
SMILES:   O1CC(N(C(=O)Cc2ccccc2)C12CC(CCC2)C)C(=O)NC(C)C
InChI:   InChI=1/C21H30N2O3/c1-15(2)22-20(25)18-14-26-21(11-7-8-16(3)13-21)23(18)19(24)12-17-9-5-4-6-10-17/h4-6,9-10,15-16,18H,7-8,11-14H2,1-3H3,(H,22,25)/t16-,18+,21+/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)=223.819 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 358.482 g/mol  logS: -4.64728  SlogP: 2.88747  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.173242  Sterimol/B1: 2.52608  Sterimol/B2: 4.25685  Sterimol/B3: 5.81083
  Sterimol/B4: 8.54676  Sterimol/L: 14.2112 
 
 Surface and Volume Properties
  Accessible surface: 615.723  Positive charged surface: 436.941  Negative charged surface: 178.782  Volume: 361.125
  Hydrophobic surface: 524.734  Hydrophilic surface: 90.989
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.