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COMGENEX-ZINC06688697

 MMsINC code: MMs01183686
Type: Neutral
Formula: C27H32N4O
SMILES:   O=C(N(Cc1nc2c(n1C)cccc2)CCc1c2c([nH]c1)cccc2)C1CCCCCC1
InChI:   InChI=1/C27H32N4O/c1-30-25-15-9-8-14-24(25)29-26(30)19-31(27(32)20-10-4-2-3-5-11-20)17-16-21-18-28-23-13-7-6-12-22(21)23/h6-9,12-15,18,20,28H,2-5,10-11,16-17,19H2,1H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=96.7261 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 428.58 g/mol  logS: -6.05956  SlogP: 6.22187  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.128792  Sterimol/B1: 2.50442  Sterimol/B2: 5.6785  Sterimol/B3: 5.99527
  Sterimol/B4: 6.27067  Sterimol/L: 17.6177 
 
 Surface and Volume Properties
  Accessible surface: 698.638  Positive charged surface: 456.232  Negative charged surface: 236.996  Volume: 437.5
  Hydrophobic surface: 615.966  Hydrophilic surface: 82.672
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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: 0
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Ions/Tautomers related molecules: no related molecules available.