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COMGENEX-ZINC04608096

 MMsINC code: MMs01152102
Type: Neutral
Formula: C25H38N4O2
SMILES:   O=C(N(Cc1n(ccc1)C)CC(C)C)CN(C(CC)C)C(=O)Nc1ccc(cc1C)C
InChI:   InChI=1/C25H38N4O2/c1-8-21(6)29(25(31)26-23-12-11-19(4)14-20(23)5)17-24(30)28(15-18(2)3)16-22-10-9-13-27(22)7/h9-14,18,21H,8,15-17H2,1-7H3,(H,26,31)/t21-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=104.29 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 426.605 g/mol  logS: -3.86816  SlogP: 5.58474  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.108818  Sterimol/B1: 2.17514  Sterimol/B2: 3.21234  Sterimol/B3: 5.27358
  Sterimol/B4: 11.0742  Sterimol/L: 16.9068 
 
 Surface and Volume Properties
  Accessible surface: 731.17  Positive charged surface: 489.07  Negative charged surface: 242.1  Volume: 451.25
  Hydrophobic surface: 608.951  Hydrophilic surface: 122.219
 
 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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.