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COMGENEX-ZINC04732222

MMsINC code: MMs01155820

Type: Neutral
Formula: C25H31N3O2
SMILES:   O=C(N(Cc1ccc(cc1)C)CCc1c2c([nH]c1)cccc2)CN(C(=O)C)CCC
InChI:   InChI=1/C25H31N3O2/c1-4-14-27(20(3)29)18-25(30)28(17-21-11-9-19(2)10-12-21)15-13-22-16-26-24-8-6-5-7-23(22)24/h5-12,16,26H,4,13-15,17-18H2,1-3H3

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=85.7948 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 405.542 g/mol  logS: -4.62113  SlogP: 4.57249  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.137383  Sterimol/B1: 2.53849  Sterimol/B2: 3.97259  Sterimol/B3: 6.09876
  Sterimol/B4: 10.1474  Sterimol/L: 17.3231 
 
 Surface and Volume Properties
  Accessible surface: 725.513  Positive charged surface: 450.496  Negative charged surface: 270.369  Volume: 422.875
  Hydrophobic surface: 599.515  Hydrophilic surface: 125.998
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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.