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COMGENEX-ZINC06775231

 MMsINC code: MMs01207360
Type: Neutral
Formula: C26H32N4O
SMILES:   O=C(NC(CC)C)CCN(CCc1ccccc1)c1nc(nc2c1cccc2)C1CC1
InChI:   InChI=1/C26H32N4O/c1-3-19(2)27-24(31)16-18-30(17-15-20-9-5-4-6-10-20)26-22-11-7-8-12-23(22)28-25(29-26)21-13-14-21/h4-12,19,21H,3,13-18H2,1-2H3,(H,27,31)/t19-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=108.534 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 416.569 g/mol  logS: -5.40693  SlogP: 4.86107  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.206234  Sterimol/B1: 4.45492  Sterimol/B2: 5.13274  Sterimol/B3: 5.80763
  Sterimol/B4: 9.24014  Sterimol/L: 17.7361 
 
 Surface and Volume Properties
  Accessible surface: 766.257  Positive charged surface: 504.066  Negative charged surface: 262.191  Volume: 439.25
  Hydrophobic surface: 630.054  Hydrophilic surface: 136.203
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.