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CHEMDIV-ZINC02947609

 MMsINC code: MMs00896426
Type: Neutral
Formula: C20H18N4O3
SMILES:   O(C)c1cc(NC(=O)CN2N3C(=NC(=O)C=C3C)c3c2cccc3)ccc1
InChI:   InChI=1/C20H18N4O3/c1-13-10-18(25)22-20-16-8-3-4-9-17(16)23(24(13)20)12-19(26)21-14-6-5-7-15(11-14)27-2/h3-11H,12H2,1-2H3,(H,21,26)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=140.745 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 362.389 g/mol  logS: -4.63271  SlogP: 2.5615  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0804109  Sterimol/B1: 2.76637  Sterimol/B2: 3.1718  Sterimol/B3: 4.60131
  Sterimol/B4: 8.96378  Sterimol/L: 16.6282 
 
 Surface and Volume Properties
  Accessible surface: 600.052  Positive charged surface: 357.81  Negative charged surface: 242.243  Volume: 337.125
  Hydrophobic surface: 475.495  Hydrophilic surface: 124.557
 
 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.