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PUBCHEM-ZINC05925910

 MMsINC code: MMs03446587
Type: Neutral
Formula: C20H22N2O2
SMILES:   o1nc(c2c1cccc2)C(CC)C(=O)NC(C)(C)c1ccccc1
InChI:   InChI=1/C20H22N2O2/c1-4-15(18-16-12-8-9-13-17(16)24-22-18)19(23)21-20(2,3)14-10-6-5-7-11-14/h5-13,15H,4H2,1-3H3,(H,21,23)/t15-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=85.1667 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 322.408 g/mol  logS: -5.37774  SlogP: 4.6844  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.105363  Sterimol/B1: 2.20829  Sterimol/B2: 2.52117  Sterimol/B3: 5.55117
  Sterimol/B4: 6.9612  Sterimol/L: 17.1043 
 
 Surface and Volume Properties
  Accessible surface: 587.893  Positive charged surface: 331.078  Negative charged surface: 253.544  Volume: 326.5
  Hydrophobic surface: 504.323  Hydrophilic surface: 83.57
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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.