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CHEMDIV-ZINC06807121

 MMsINC code: MMs01034599
Type: Neutral
Formula: C23H20N4O2
SMILES:   O=C(C)c1cc(NC(=O)c2c(nn(c2-n2cccc2)-c2ccccc2)C)ccc1
InChI:   InChI=1/C23H20N4O2/c1-16-21(22(29)24-19-10-8-9-18(15-19)17(2)28)23(26-13-6-7-14-26)27(25-16)20-11-4-3-5-12-20/h3-15H,1-2H3,(H,24,29)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=122.398 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 384.439 g/mol  logS: -4.60679  SlogP: 4.42632  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0555644  Sterimol/B1: 2.40999  Sterimol/B2: 2.99291  Sterimol/B3: 4.35828
  Sterimol/B4: 9.19848  Sterimol/L: 18.7257 
 
 Surface and Volume Properties
  Accessible surface: 648.858  Positive charged surface: 344.211  Negative charged surface: 304.648  Volume: 371.75
  Hydrophobic surface: 538.148  Hydrophilic surface: 110.71
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.