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ENAMINE-ZINC05699269

 MMsINC code: MMs01635165
Type: Neutral
Formula: C23H22N2O3
SMILES:   O1CCOc2c1cc(NC(C(=O)Nc1ccccc1-c1ccccc1)C)cc2
InChI:   InChI=1/C23H22N2O3/c1-16(24-18-11-12-21-22(15-18)28-14-13-27-21)23(26)25-20-10-6-5-9-19(20)17-7-3-2-4-8-17/h2-12,15-16,24H,13-14H2,1H3,(H,25,26)/t16-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=137.125 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 374.44 g/mol  logS: -6.18096  SlogP: 4.5639  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0340578  Sterimol/B1: 2.53151  Sterimol/B2: 4.3071  Sterimol/B3: 4.44862
  Sterimol/B4: 7.53179  Sterimol/L: 18.1651 
 
 Surface and Volume Properties
  Accessible surface: 643.255  Positive charged surface: 403.483  Negative charged surface: 235.573  Volume: 366
  Hydrophobic surface: 564.885  Hydrophilic surface: 78.37
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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.