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COMGENEX-ZINC04382381

 MMsINC code: MMs01135836
Type: Neutral
Formula: C25H25N3O2
SMILES:   O(C)c1ccccc1C(CC(=O)Nc1ccc(cc1)C)c1n2c(nc1)C=C(C=C2)C
InChI:   InChI=1/C25H25N3O2/c1-17-8-10-19(11-9-17)27-25(29)15-21(20-6-4-5-7-23(20)30-3)22-16-26-24-14-18(2)12-13-28(22)24/h4-14,16,21H,15H2,1-3H3,(H,27,29)/t21-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=117.879 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 399.494 g/mol  logS: -5.17918  SlogP: 5.24842  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.144649  Sterimol/B1: 3.01435  Sterimol/B2: 4.61302  Sterimol/B3: 5.18327
  Sterimol/B4: 8.16676  Sterimol/L: 18.9839 
 
 Surface and Volume Properties
  Accessible surface: 706.433  Positive charged surface: 460.325  Negative charged surface: 246.109  Volume: 398
  Hydrophobic surface: 657.014  Hydrophilic surface: 49.419
 
 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.