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PUBCHEM-ZINC05870001

 MMsINC code: MMs03424754
Type: Neutral
Formula: C25H23N3O2
SMILES:   O=C(Nc1ccccc1)CCC(=O)N\N=C(/C=C/c1ccccc1)\c1ccccc1
InChI:   InChI=1/C25H23N3O2/c29-24(26-22-14-8-3-9-15-22)18-19-25(30)28-27-23(21-12-6-2-7-13-21)17-16-20-10-4-1-5-11-20/h1-17H,18-19H2,(H,26,29)(H,28,30)/b17-16+,27-23-

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=132.997 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 397.478 g/mol  logS: -6.10304  SlogP: 4.6392  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0107968  Sterimol/B1: 2.86239  Sterimol/B2: 2.89214  Sterimol/B3: 3.44042
  Sterimol/B4: 10.0028  Sterimol/L: 22.6929 
 
 Surface and Volume Properties
  Accessible surface: 742.297  Positive charged surface: 414.397  Negative charged surface: 327.9  Volume: 399.625
  Hydrophobic surface: 643.019  Hydrophilic surface: 99.278
 
 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.