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COMGENEX-ZINC06870334

 MMsINC code: MMs01218319
Type: Neutral
Formula: C24H26N2O4
SMILES:   O1N=C(CC1CN(C(=O)C1CCCC1)Cc1ccccc1)c1cc2OCOc2cc1
InChI:   InChI=1/C24H26N2O4/c27-24(18-8-4-5-9-18)26(14-17-6-2-1-3-7-17)15-20-13-21(25-30-20)19-10-11-22-23(12-19)29-16-28-22/h1-3,6-7,10-12,18,20H,4-5,8-9,13-16H2/t20-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=115.477 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 406.482 g/mol  logS: -5.07698  SlogP: 4.3937  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0968974  Sterimol/B1: 2.23523  Sterimol/B2: 2.76429  Sterimol/B3: 5.48968
  Sterimol/B4: 8.85973  Sterimol/L: 19.1534 
 
 Surface and Volume Properties
  Accessible surface: 679.825  Positive charged surface: 443.26  Negative charged surface: 236.565  Volume: 394.375
  Hydrophobic surface: 565.18  Hydrophilic surface: 114.645
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 4  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.