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CHEMDIV-ZINC06806960

 MMsINC code: MMs01034418
Type: Neutral
Formula: C22H18N4O2
SMILES:   O=C(C)c1ccc(NC(=O)c2cnn(c2-n2cccc2)-c2ccccc2)cc1
InChI:   InChI=1/C22H18N4O2/c1-16(27)17-9-11-18(12-10-17)24-21(28)20-15-23-26(19-7-3-2-4-8-19)22(20)25-13-5-6-14-25/h2-15H,1H3,(H,24,28)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=121.947 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 370.412 g/mol  logS: -4.2934  SlogP: 4.1179  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.026166  Sterimol/B1: 2.55482  Sterimol/B2: 3.45434  Sterimol/B3: 4.04501
  Sterimol/B4: 6.29694  Sterimol/L: 19.4126 
 
 Surface and Volume Properties
  Accessible surface: 627.01  Positive charged surface: 350.725  Negative charged surface: 276.285  Volume: 354.625
  Hydrophobic surface: 523.898  Hydrophilic surface: 103.112
 
 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.