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PUBCHEM-ZINC06016639

 MMsINC code: MMs03492763
Type: Neutral
Formula: C25H23N3O2
SMILES:   O(C)c1ccc(cc1)\C=C/C(=O)NC(Cc1ccccc1)c1[nH]c2c(n1)cccc2
InChI:   InChI=1/C25H23N3O2/c1-30-20-14-11-18(12-15-20)13-16-24(29)26-23(17-19-7-3-2-4-8-19)25-27-21-9-5-6-10-22(21)28-25/h2-16,23H,17H2,1H3,(H,26,29)(H,27,28)/b16-13-/t23-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=102.97 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 397.478 g/mol  logS: -5.936  SlogP: 4.78037  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.263232  Sterimol/B1: 2.29319  Sterimol/B2: 3.64935  Sterimol/B3: 8.02845
  Sterimol/B4: 9.88353  Sterimol/L: 15.3729 
 
 Surface and Volume Properties
  Accessible surface: 698.28  Positive charged surface: 429.762  Negative charged surface: 268.519  Volume: 394.875
  Hydrophobic surface: 645.11  Hydrophilic surface: 53.17
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.