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CHEMDIV-ZINC03582135

 MMsINC code: MMs00910822
Type: Neutral
Formula: C20H22N4O2
SMILES:   O(C)c1cc(ccc1)C(=O)Nc1ccc(-n2nncc2C(C)(C)C)cc1
InChI:   InChI=1/C20H22N4O2/c1-20(2,3)18-13-21-23-24(18)16-10-8-15(9-11-16)22-19(25)14-6-5-7-17(12-14)26-4/h5-13H,1-4H3,(H,22,25)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=134.006 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 350.422 g/mol  logS: -3.99812  SlogP: 3.8257  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0530218  Sterimol/B1: 2.21345  Sterimol/B2: 4.21235  Sterimol/B3: 4.2281
  Sterimol/B4: 5.6999  Sterimol/L: 19.0845 
 
 Surface and Volume Properties
  Accessible surface: 612.524  Positive charged surface: 382.503  Negative charged surface: 230.021  Volume: 343.375
  Hydrophobic surface: 470.01  Hydrophilic surface: 142.514
 
 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.