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COMGENEX-ZINC06724603

MMsINC code: MMs01195217

Type: Neutral
Formula: C25H25N3O2
SMILES:   O(C)c1ccc(cc1)C(CC(=O)NCc1ncccc1)c1c2c(n(c1)C)cccc2
InChI:   InChI=1/C25H25N3O2/c1-28-17-23(21-8-3-4-9-24(21)28)22(18-10-12-20(30-2)13-11-18)15-25(29)27-16-19-7-5-6-14-26-19/h3-14,17,22H,15-16H2,1-2H3,(H,27,29)/t22-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=100.668 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 399.494 g/mol  logS: -4.01383  SlogP: 5.0459  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.170883  Sterimol/B1: 2.15648  Sterimol/B2: 4.9083  Sterimol/B3: 7.44204
  Sterimol/B4: 8.72602  Sterimol/L: 17.9645 
 
 Surface and Volume Properties
  Accessible surface: 715.557  Positive charged surface: 498.259  Negative charged surface: 214.501  Volume: 401.5
  Hydrophobic surface: 650.517  Hydrophilic surface: 65.04
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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.