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ENAMINE-ZINC06590391

 MMsINC code: MMs01681582
Type: Neutral
Formula: C20H18N4O4
SMILES:   O1c2cc(ccc2OC1)C1(NC(=O)N(Cc2nc3n(c2)C=CC=C3C)C1=O)C
InChI:   InChI=1/C20H18N4O4/c1-12-4-3-7-23-9-14(21-17(12)23)10-24-18(25)20(2,22-19(24)26)13-5-6-15-16(8-13)28-11-27-15/h3-9H,10-11H2,1-2H3,(H,22,26)/t20-/m1/s1

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Potential Energy
Epot(MMFF94)=65.4749 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 378.388 g/mol  logS: -3.25331  SlogP: 3.0445  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0658683  Sterimol/B1: 1.97644  Sterimol/B2: 3.96403  Sterimol/B3: 4.36991
  Sterimol/B4: 7.31711  Sterimol/L: 18.7959 
 
 Surface and Volume Properties
  Accessible surface: 622.327  Positive charged surface: 382.312  Negative charged surface: 240.014  Volume: 342
  Hydrophobic surface: 445.408  Hydrophilic surface: 176.919
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  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.