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COMGENEX-ZINC00734176

 MMsINC code: MMs01125427
Type: Neutral
Formula: C25H27FN2O3
SMILES:   Fc1ccc(cc1)CN(CCc1cc(OC)c(OC)cc1)C(=O)Nc1ccc(cc1)C
InChI:   InChI=1/C25H27FN2O3/c1-18-4-11-22(12-5-18)27-25(29)28(17-20-6-9-21(26)10-7-20)15-14-19-8-13-23(30-2)24(16-19)31-3/h4-13,16H,14-15,17H2,1-3H3,(H,27,29)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=101.904 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 422.5 g/mol  logS: -5.78913  SlogP: 5.69449  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0728932  Sterimol/B1: 2.33254  Sterimol/B2: 3.85032  Sterimol/B3: 4.15834
  Sterimol/B4: 10.4838  Sterimol/L: 18.8142 
 
 Surface and Volume Properties
  Accessible surface: 735.147  Positive charged surface: 481.463  Negative charged surface: 253.684  Volume: 417.75
  Hydrophobic surface: 689.101  Hydrophilic surface: 46.046
 
 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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.