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MAYBRIDGE-ZINC00114601

MMsINC code: MMs02134036

Type: Neutral
Formula: C20H22N2O2
SMILES:   O(C)c1cc2cc([nH]c2cc1)C(=O)Nc1ccccc1C(CC)C
InChI:   InChI=1/C20H22N2O2/c1-4-13(2)16-7-5-6-8-18(16)22-20(23)19-12-14-11-15(24-3)9-10-17(14)21-19/h5-13,21H,4H2,1-3H3,(H,22,23)/t13-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=84.1787 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 322.408 g/mol  logS: -5.5542  SlogP: 4.9423  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0358439  Sterimol/B1: 1.98958  Sterimol/B2: 2.36392  Sterimol/B3: 4.90512
  Sterimol/B4: 8.86327  Sterimol/L: 18.0457 
 
 Surface and Volume Properties
  Accessible surface: 599.004  Positive charged surface: 376.408  Negative charged surface: 217.21  Volume: 324.875
  Hydrophobic surface: 494.315  Hydrophilic surface: 104.689
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.