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CHEMBRIDGE-ZINC04363547

 MMsINC code: MMs00768786
Type: Tautomer
Formula: C23H22N4O4
SMILES:   O(C(=O)c1cc(ccc1)C)c1ccc(cc1)C(C1C(=NNC1=O)C)c1c([nH]nc1O)C
InChI:   InChI=1/C23H22N4O4/c1-12-5-4-6-16(11-12)23(30)31-17-9-7-15(8-10-17)20(18-13(2)24-26-21(18)28)19-14(3)25-27-22(19)29/h4-11,18,20H,1-3H3,(H,26,28)(H2,25,27,29)/t18-,20-/m0/s1

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Potential Energy
Epot(MMFF94)=133.919 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 418.453 g/mol  logS: -4.97238  SlogP: 3.20514  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0656812  Sterimol/B1: 3.71176  Sterimol/B2: 3.82367  Sterimol/B3: 4.61132
  Sterimol/B4: 7.09607  Sterimol/L: 18.3341 
 
 Surface and Volume Properties
  Accessible surface: 669.356  Positive charged surface: 391.625  Negative charged surface: 277.731  Volume: 387
  Hydrophobic surface: 438.194  Hydrophilic surface: 231.162
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 6  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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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Parent related molecule:


MMs00768785
CHEMBRIDGE-ZINC04363547