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CHEMDIV-ZINC00522712

 MMsINC code: MMs00854450
Type: Neutral
Formula: C19H20N6O
SMILES:   O(C)c1cc(ccc1)C=1Nc2n(nnn2)C(C=1)c1ccc(N(C)C)cc1
InChI:   InChI=1/C19H20N6O/c1-24(2)15-9-7-13(8-10-15)18-12-17(20-19-21-22-23-25(18)19)14-5-4-6-16(11-14)26-3/h4-12,18H,1-3H3,(H,20,21,23)/t18-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=113.679 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 348.41 g/mol  logS: -3.86147  SlogP: 2.8992  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.101213  Sterimol/B1: 2.85276  Sterimol/B2: 3.5809  Sterimol/B3: 4.46632
  Sterimol/B4: 7.87812  Sterimol/L: 17.6745 
 
 Surface and Volume Properties
  Accessible surface: 607.413  Positive charged surface: 393.837  Negative charged surface: 180.712  Volume: 335.75
  Hydrophobic surface: 514.253  Hydrophilic surface: 93.16
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.