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CHEMDIV-ZINC06720467

MMsINC code: MMs00999760

Type: Neutral
Formula: C25H24N2O2
SMILES:   O=C1c2c(N(c3c1cccc3)CCCC(=O)Nc1cc(ccc1C)C)cccc2
InChI:   InChI=1/C25H24N2O2/c1-17-13-14-18(2)21(16-17)26-24(28)12-7-15-27-22-10-5-3-8-19(22)25(29)20-9-4-6-11-23(20)27/h3-6,8-11,13-14,16H,7,12,15H2,1-2H3,(H,26,28)

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=118.775 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 384.479 g/mol  logS: -6.27797  SlogP: 5.40484  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0914151  Sterimol/B1: 2.47105  Sterimol/B2: 3.87495  Sterimol/B3: 6.26887
  Sterimol/B4: 8.12639  Sterimol/L: 17.568 
 
 Surface and Volume Properties
  Accessible surface: 672.695  Positive charged surface: 403.996  Negative charged surface: 268.698  Volume: 385.125
  Hydrophobic surface: 596.377  Hydrophilic surface: 76.318
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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: 1  Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.