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COMGENEX-ZINC06677214

 MMsINC code: MMs01179664
Type: Neutral
Formula: C27H26N2O
SMILES:   O=C(N(Cc1ccccc1)C(CCc1ccccc1)C)c1nc2c(cc1)cccc2
InChI:   InChI=1/C27H26N2O/c1-21(16-17-22-10-4-2-5-11-22)29(20-23-12-6-3-7-13-23)27(30)26-19-18-24-14-8-9-15-25(24)28-26/h2-15,18-19,21H,16-17,20H2,1H3/t21-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=155.811 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 394.518 g/mol  logS: -6.29273  SlogP: 6.16487  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.196377  Sterimol/B1: 3.38372  Sterimol/B2: 4.07996  Sterimol/B3: 5.3551
  Sterimol/B4: 8.38454  Sterimol/L: 16.1215 
 
 Surface and Volume Properties
  Accessible surface: 674.343  Positive charged surface: 374.51  Negative charged surface: 295.743  Volume: 407.5
  Hydrophobic surface: 622.113  Hydrophilic surface: 52.23
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.