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COMGENEX-ZINC06832921

 MMsINC code: MMs01212219
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

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=101.208 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: 0.182213  Sterimol/B1: 2.23634  Sterimol/B2: 2.45826  Sterimol/B3: 6.31537
  Sterimol/B4: 10.7771  Sterimol/L: 14.4638 
 
 Surface and Volume Properties
  Accessible surface: 642.176  Positive charged surface: 443.569  Negative charged surface: 198.607  Volume: 363.875
  Hydrophobic surface: 535.659  Hydrophilic surface: 106.517
 
 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
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Ions/Tautomers related molecules: no related molecules available.