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CHEMDIV-ZINC06824037

 MMsINC code: MMs01044787
Type: Neutral
Formula: C21H22N4O
SMILES:   O(C)c1cc2cc(-n3nc(cc3C)C)c(-n3nc(cc3C)C)cc2cc1
InChI:   InChI=1/C21H22N4O/c1-13-8-15(3)24(22-13)20-11-17-6-7-19(26-5)10-18(17)12-21(20)25-16(4)9-14(2)23-25/h6-12H,1-5H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=121.731 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 346.434 g/mol  logS: -4.87452  SlogP: 4.45348  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.079405  Sterimol/B1: 2.42914  Sterimol/B2: 3.96695  Sterimol/B3: 5.75114
  Sterimol/B4: 7.49951  Sterimol/L: 16.3913 
 
 Surface and Volume Properties
  Accessible surface: 614.799  Positive charged surface: 389.268  Negative charged surface: 214.372  Volume: 347.75
  Hydrophobic surface: 584.668  Hydrophilic surface: 30.131
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.