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CHEMDIV-ZINC04484277

 MMsINC code: MMs00936511
Type: Neutral
Formula: C20H22N4O2
SMILES:   O(C)c1ccc(cc1NC(=O)c1nnn(-c2c(cccc2C)C)c1C)C
InChI:   InChI=1/C20H22N4O2/c1-12-9-10-17(26-5)16(11-12)21-20(25)18-15(4)24(23-22-18)19-13(2)7-6-8-14(19)3/h6-11H,1-5H3,(H,21,25)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=131.903 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 350.422 g/mol  logS: -4.34059  SlogP: 3.76188  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0880639  Sterimol/B1: 1.984  Sterimol/B2: 4.1674  Sterimol/B3: 5.08234
  Sterimol/B4: 8.86308  Sterimol/L: 17.5519 
 
 Surface and Volume Properties
  Accessible surface: 617.638  Positive charged surface: 394.047  Negative charged surface: 223.591  Volume: 345.75
  Hydrophobic surface: 542.588  Hydrophilic surface: 75.05
 
 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.