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IBS-ZINC05346611

MMsINC code: MMs01942075

Type: Neutral
Formula: C20H22N2O3
SMILES:   O(C)c1cc2cc([nH]c2cc1OC)C(=O)N(Cc1ccccc1)CC
InChI:   InChI=1/C20H22N2O3/c1-4-22(13-14-8-6-5-7-9-14)20(23)17-10-15-11-18(24-2)19(25-3)12-16(15)21-17/h5-12,21H,4,13H2,1-3H3

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=114.862 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 338.407 g/mol  logS: -4.06371  SlogP: 4.1138  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.070607  Sterimol/B1: 2.37964  Sterimol/B2: 2.46544  Sterimol/B3: 5.26954
  Sterimol/B4: 7.41218  Sterimol/L: 16.5347 
 
 Surface and Volume Properties
  Accessible surface: 598.509  Positive charged surface: 411.605  Negative charged surface: 182.288  Volume: 335.5
  Hydrophobic surface: 525  Hydrophilic surface: 73.509
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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: 0  Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.