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ENAMINE-ZINC06852168

 MMsINC code: MMs01706762
Type: Neutral
Formula: C23H23N3O2
SMILES:   O=C(NC1CCCC1)c1ccccc1NC(=O)c1cc(nc2c1cccc2)C
InChI:   InChI=1/C23H23N3O2/c1-15-14-19(17-10-4-6-12-20(17)24-15)23(28)26-21-13-7-5-11-18(21)22(27)25-16-8-2-3-9-16/h4-7,10-14,16H,2-3,8-9H2,1H3,(H,25,27)(H,26,28)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=106.938 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 373.456 g/mol  logS: -5.35885  SlogP: 4.46792  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0506596  Sterimol/B1: 2.08485  Sterimol/B2: 2.25555  Sterimol/B3: 5.0667
  Sterimol/B4: 10.7075  Sterimol/L: 18.0188 
 
 Surface and Volume Properties
  Accessible surface: 650.891  Positive charged surface: 411.735  Negative charged surface: 234.265  Volume: 367.5
  Hydrophobic surface: 591.663  Hydrophilic surface: 59.228
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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.