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COMGENEX-ZINC06683364

 MMsINC code: MMs01181523
Type: Neutral
Formula: C24H24N2O4
SMILES:   O1CCOc2c1cc(cc2)CN(Cc1cccnc1)C(=O)C(OC)c1ccccc1
InChI:   InChI=1/C24H24N2O4/c1-28-23(20-7-3-2-4-8-20)24(27)26(17-19-6-5-11-25-15-19)16-18-9-10-21-22(14-18)30-13-12-29-21/h2-11,14-15,23H,12-13,16-17H2,1H3/t23-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=166.023 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 404.466 g/mol  logS: -4.09492  SlogP: 4.3976  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.116791  Sterimol/B1: 2.53424  Sterimol/B2: 3.60672  Sterimol/B3: 4.27509
  Sterimol/B4: 11.4769  Sterimol/L: 16.7633 
 
 Surface and Volume Properties
  Accessible surface: 662.579  Positive charged surface: 463.295  Negative charged surface: 199.284  Volume: 389.125
  Hydrophobic surface: 598.91  Hydrophilic surface: 63.669
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 5  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.