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IBS-ZINC00293332

MMsINC code: MMs01734499

Type: Neutral
Formula: C20H22N2O
SMILES:   O(C)c1ccc(cc1C)CN1CCc2c([nH]c3c2cccc3)C1
InChI:   InChI=1/C20H22N2O/c1-14-11-15(7-8-20(14)23-2)12-22-10-9-17-16-5-3-4-6-18(16)21-19(17)13-22/h3-8,11,21H,9-10,12-13H2,1-2H3

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=76.8936 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 306.409 g/mol  logS: -3.86177  SlogP: 4.57599  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.10232  Sterimol/B1: 2.16083  Sterimol/B2: 4.02468  Sterimol/B3: 5.88111
  Sterimol/B4: 6.06529  Sterimol/L: 16.4102 
 
 Surface and Volume Properties
  Accessible surface: 577.57  Positive charged surface: 411.947  Negative charged surface: 160.061  Volume: 314.625
  Hydrophobic surface: 535.649  Hydrophilic surface: 41.921
 
 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: 0  Oprea's lead like rule: 1

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Ions/Tautomers related molecules


MMs01734500
IBS-ZINC00293332