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CHEMDIV-ZINC03033594

 MMsINC code: MMs00905942
Type: Neutral
Formula: C21H20N4O2
SMILES:   o1cccc1CNC(=O)c1c2n(nc1)C(C)=C(Cc1ccccc1)C(=N2)C
InChI:   InChI=1/C21H20N4O2/c1-14-18(11-16-7-4-3-5-8-16)15(2)25-20(24-14)19(13-23-25)21(26)22-12-17-9-6-10-27-17/h3-10,13H,11-12H2,1-2H3,(H,22,26)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=94.9231 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 360.417 g/mol  logS: -4.72132  SlogP: 4.25217  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0711574  Sterimol/B1: 2.22377  Sterimol/B2: 2.2969  Sterimol/B3: 5.95553
  Sterimol/B4: 7.14792  Sterimol/L: 18.7504 
 
 Surface and Volume Properties
  Accessible surface: 633.335  Positive charged surface: 360.86  Negative charged surface: 272.474  Volume: 349.125
  Hydrophobic surface: 541.451  Hydrophilic surface: 91.884
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.