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NCID-ZINC05479691

 MMsINC code: MMs02465314
Type: Neutral
Formula: C25H22N2O
SMILES:   OC(\C=C\c1ccccc1)(Cc1n[nH]c(c1)-c1ccccc1)c1ccccc1
InChI:   InChI=1/C25H22N2O/c28-25(22-14-8-3-9-15-22,17-16-20-10-4-1-5-11-20)19-23-18-24(27-26-23)21-12-6-2-7-13-21/h1-18,28H,19H2,(H,26,27)/b17-16+/t25-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=117.998 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 366.464 g/mol  logS: -6.24313  SlogP: 5.53187  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0600199  Sterimol/B1: 3.27681  Sterimol/B2: 3.451  Sterimol/B3: 4.17353
  Sterimol/B4: 8.80957  Sterimol/L: 19.5775 
 
 Surface and Volume Properties
  Accessible surface: 666.851  Positive charged surface: 374.601  Negative charged surface: 292.25  Volume: 374.875
  Hydrophobic surface: 602.802  Hydrophilic surface: 64.049
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.