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IBS-ZINC02265707

 MMsINC code: MMs01818890
Type: Neutral
Formula: C24H22N4O3
SMILES:   O(c1nc(ncc1C(OCC)=O)-n1nc(cc1C)C)c1ccc(cc1)-c1ccccc1
InChI:   InChI=1/C24H22N4O3/c1-4-30-23(29)21-15-25-24(28-17(3)14-16(2)27-28)26-22(21)31-20-12-10-19(11-13-20)18-8-6-5-7-9-18/h5-15H,4H2,1-3H3

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Potential Energy
Epot(MMFF94)=125.097 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 414.465 g/mol  logS: -6.89946  SlogP: 4.91514  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0499488  Sterimol/B1: 2.43551  Sterimol/B2: 3.58233  Sterimol/B3: 3.64526
  Sterimol/B4: 10.3324  Sterimol/L: 19.3719 
 
 Surface and Volume Properties
  Accessible surface: 743.904  Positive charged surface: 469.679  Negative charged surface: 264.338  Volume: 402.75
  Hydrophobic surface: 648.376  Hydrophilic surface: 95.528
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.