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COMGENEX-ZINC04376090

 MMsINC code: MMs01134042
Type: Neutral
Formula: C23H24N4O2
SMILES:   O=C(N(Cc1ccccc1)CCC(=O)Nc1cc(C)c(cc1)C)c1nccnc1
InChI:   InChI=1/C23H24N4O2/c1-17-8-9-20(14-18(17)2)26-22(28)10-13-27(16-19-6-4-3-5-7-19)23(29)21-15-24-11-12-25-21/h3-9,11-12,14-15H,10,13,16H2,1-2H3,(H,26,28)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=136.328 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 388.471 g/mol  logS: -3.65575  SlogP: 4.03104  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0603808  Sterimol/B1: 2.79087  Sterimol/B2: 3.80602  Sterimol/B3: 4.74126
  Sterimol/B4: 8.29306  Sterimol/L: 18.2691 
 
 Surface and Volume Properties
  Accessible surface: 680.569  Positive charged surface: 453.115  Negative charged surface: 227.454  Volume: 387.375
  Hydrophobic surface: 595.553  Hydrophilic surface: 85.016
 
 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.