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CHEMDIV-ZINC04315873

 MMsINC code: MMs00933695
Type: Neutral
Formula: C20H22N4O2
SMILES:   O(CC)c1ccccc1NC(=O)c1nnn(c1C)-c1cc(ccc1)CC
InChI:   InChI=1/C20H22N4O2/c1-4-15-9-8-10-16(13-15)24-14(3)19(22-23-24)20(25)21-17-11-6-7-12-18(17)26-5-2/h6-13H,4-5H2,1-3H3,(H,21,25)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=105.372 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 350.422 g/mol  logS: -4.86208  SlogP: 3.78909  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0242243  Sterimol/B1: 2.00666  Sterimol/B2: 3.77569  Sterimol/B3: 4.61193
  Sterimol/B4: 7.28739  Sterimol/L: 17.7618 
 
 Surface and Volume Properties
  Accessible surface: 647.915  Positive charged surface: 391.044  Negative charged surface: 256.87  Volume: 346.625
  Hydrophobic surface: 514.463  Hydrophilic surface: 133.452
 
 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.