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COMGENEX-ZINC06713261

 MMsINC code: MMs01192324
Type: Neutral
Formula: C25H25N3O2
SMILES:   O(C)c1ccccc1C(CC(=O)NCc1ncccc1)c1c2c(n(c1)C)cccc2
InChI:   InChI=1/C25H25N3O2/c1-28-17-22(19-10-3-5-12-23(19)28)21(20-11-4-6-13-24(20)30-2)15-25(29)27-16-18-9-7-8-14-26-18/h3-14,17,21H,15-16H2,1-2H3,(H,27,29)/t21-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=101.801 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: 0.192821  Sterimol/B1: 2.52114  Sterimol/B2: 2.87981  Sterimol/B3: 7.62621
  Sterimol/B4: 8.74949  Sterimol/L: 17.7236 
 
 Surface and Volume Properties
  Accessible surface: 710.455  Positive charged surface: 491.964  Negative charged surface: 213.715  Volume: 401.5
  Hydrophobic surface: 653.421  Hydrophilic surface: 57.034
 
 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.