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COMGENEX-ZINC06677598

 MMsINC code: MMs01180073
Type: Neutral
Formula: C27H32N4O
SMILES:   O=C(N(Cc1nc2c(n1C)cccc2)CCc1c2c([nH]c1)cccc2)CC1CCCCC1
InChI:   InChI=1/C27H32N4O/c1-30-25-14-8-7-13-24(25)29-26(30)19-31(27(32)17-20-9-3-2-4-10-20)16-15-21-18-28-23-12-6-5-11-22(21)23/h5-8,11-14,18,20,28H,2-4,9-10,15-17,19H2,1H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=81.4157 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 428.58 g/mol  logS: -6.37301  SlogP: 6.22187  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0894906  Sterimol/B1: 2.6878  Sterimol/B2: 5.24415  Sterimol/B3: 6.16633
  Sterimol/B4: 7.36316  Sterimol/L: 18.1506 
 
 Surface and Volume Properties
  Accessible surface: 711.787  Positive charged surface: 485.858  Negative charged surface: 221.378  Volume: 440
  Hydrophobic surface: 628.449  Hydrophilic surface: 83.338
 
 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.