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ENAMINE-ZINC03169002

 MMsINC code: MMs01293613
Type: Neutral
Formula: C24H17N3O2
SMILES:   O=C(c1ccc(cc1)C(=O)N(c1ncccc1)c1ncccc1)c1ccccc1
InChI:   InChI=1/C24H17N3O2/c28-23(18-8-2-1-3-9-18)19-12-14-20(15-13-19)24(29)27(21-10-4-6-16-25-21)22-11-5-7-17-26-22/h1-17H

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=176.701 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 379.419 g/mol  logS: -5.25179  SlogP: 4.6861  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0443237  Sterimol/B1: 3.11367  Sterimol/B2: 3.58055  Sterimol/B3: 4.03192
  Sterimol/B4: 6.71237  Sterimol/L: 18.3552 
 
 Surface and Volume Properties
  Accessible surface: 617.703  Positive charged surface: 353.629  Negative charged surface: 264.074  Volume: 361.625
  Hydrophobic surface: 539.651  Hydrophilic surface: 78.052
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 4  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.