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COMGENEX-ZINC04902796

 MMsINC code: MMs01166616
Type: Neutral
Formula: C23H32N4O2
SMILES:   O=C(N(CCCCCC)CCC(=O)NCCc1ccccc1)c1ncc(nc1)C
InChI:   InChI=1/C23H32N4O2/c1-3-4-5-9-15-27(23(29)21-18-25-19(2)17-26-21)16-13-22(28)24-14-12-20-10-7-6-8-11-20/h6-8,10-11,17-18H,3-5,9,12-16H2,1-2H3,(H,24,28)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=95.4798 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 396.535 g/mol  logS: -3.33355  SlogP: 3.55649  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0385889  Sterimol/B1: 2.30765  Sterimol/B2: 3.48266  Sterimol/B3: 4.56558
  Sterimol/B4: 10.8417  Sterimol/L: 21.208 
 
 Surface and Volume Properties
  Accessible surface: 765.736  Positive charged surface: 548.701  Negative charged surface: 217.034  Volume: 412.875
  Hydrophobic surface: 654.956  Hydrophilic surface: 110.78
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.