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ENAMINE-ZINC06590392

 MMsINC code: MMs01681583
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-/m0/s1

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Potential Energy
Epot(MMFF94)=65.8635 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: 0.180397  Sterimol/B1: 2.23663  Sterimol/B2: 3.94516  Sterimol/B3: 6.36187
  Sterimol/B4: 7.11604  Sterimol/L: 14.2659 
 
 Surface and Volume Properties
  Accessible surface: 608.679  Positive charged surface: 377.987  Negative charged surface: 230.693  Volume: 338.375
  Hydrophobic surface: 430.4  Hydrophilic surface: 178.279
 
 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.