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PUBCHEM-ZINC05524236

 MMsINC code: MMs03297071
Type: Neutral
Formula: C25H25N3O2
SMILES:   O=C(N\N=C(\C)/c1ccc(NC(=O)CC)cc1)C(c1ccccc1)c1ccccc1
InChI:   InChI=1/C25H25N3O2/c1-3-23(29)26-22-16-14-19(15-17-22)18(2)27-28-25(30)24(20-10-6-4-7-11-20)21-12-8-5-9-13-21/h4-17,24H,3H2,1-2H3,(H,26,29)(H,28,30)/b27-18+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=146.822 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 399.494 g/mol  logS: -5.95946  SlogP: 4.7074  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0524078  Sterimol/B1: 3.89779  Sterimol/B2: 4.57138  Sterimol/B3: 5.46881
  Sterimol/B4: 5.72431  Sterimol/L: 20.9183 
 
 Surface and Volume Properties
  Accessible surface: 729.491  Positive charged surface: 434.403  Negative charged surface: 295.088  Volume: 402.875
  Hydrophobic surface: 624.781  Hydrophilic surface: 104.71
 
 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.