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COMGENEX-ZINC06837379

 MMsINC code: MMs01215694
Type: Neutral
Formula: C25H30N2O2
SMILES:   O1CCN(CC1)C(=O)CC(c1ccc(cc1)C(C)(C)C)c1c2c([nH]c1)cccc2
InChI:   InChI=1/C25H30N2O2/c1-25(2,3)19-10-8-18(9-11-19)21(16-24(28)27-12-14-29-15-13-27)22-17-26-23-7-5-4-6-20(22)23/h4-11,17,21,26H,12-16H2,1-3H3/t21-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=117.276 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 390.527 g/mol  logS: -5.61183  SlogP: 4.8462  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.119283  Sterimol/B1: 3.01236  Sterimol/B2: 4.59364  Sterimol/B3: 5.42373
  Sterimol/B4: 9.12999  Sterimol/L: 16.8134 
 
 Surface and Volume Properties
  Accessible surface: 685.263  Positive charged surface: 479.008  Negative charged surface: 203.722  Volume: 402.125
  Hydrophobic surface: 568.02  Hydrophilic surface: 117.243
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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
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Ions/Tautomers related molecules: no related molecules available.