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COMGENEX-ZINC06688890

 MMsINC code: MMs01183942
Type: Neutral
Formula: C23H28N4O2
SMILES:   o1nc(-c2ccccc2)c(CN(C(=O)C2CCCCC2)Cc2nccn2C)c1C
InChI:   InChI=1/C23H28N4O2/c1-17-20(22(25-29-17)18-9-5-3-6-10-18)15-27(16-21-24-13-14-26(21)2)23(28)19-11-7-4-8-12-19/h3,5-6,9-10,13-14,19H,4,7-8,11-12,15-16H2,1-2H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=95.9288 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 392.503 g/mol  logS: -4.73241  SlogP: 5.38462  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.284158  Sterimol/B1: 2.49396  Sterimol/B2: 5.29396  Sterimol/B3: 6.73202
  Sterimol/B4: 7.61746  Sterimol/L: 15.409 
 
 Surface and Volume Properties
  Accessible surface: 641.428  Positive charged surface: 426.553  Negative charged surface: 214.876  Volume: 391.25
  Hydrophobic surface: 576.65  Hydrophilic surface: 64.778
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  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: 1
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Ions/Tautomers related molecules: no related molecules available.