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ASINEX-ZINC04678821

 MMsINC code: MMs00359334
Type: Neutral
Formula: C23H22N4O4
SMILES:   O(C(=O)c1ccc(cc1)C)c1ccc(cc1)C(c1c([nH]nc1O)C)c1c([nH]nc1O)C
InChI:   InChI=1/C23H22N4O4/c1-12-4-6-16(7-5-12)23(30)31-17-10-8-15(9-11-17)20(18-13(2)24-26-21(18)28)19-14(3)25-27-22(19)29/h4-11,20H,1-3H3,(H2,24,26,28)(H2,25,27,29)

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Potential Energy
Epot(MMFF94)=132.096 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 418.453 g/mol  logS: -4.81573  SlogP: 3.86866  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0615786  Sterimol/B1: 3.80438  Sterimol/B2: 4.24106  Sterimol/B3: 4.4919
  Sterimol/B4: 5.70654  Sterimol/L: 19.2283 
 
 Surface and Volume Properties
  Accessible surface: 663.728  Positive charged surface: 398.636  Negative charged surface: 265.093  Volume: 387.75
  Hydrophobic surface: 436.138  Hydrophilic surface: 227.59
 
 Pharmacophoric Properties
  Hydrogen bond donors: 6  Hydrogen bond acceptors: 7  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


MMs00359336
ASINEX-ZINC04678821


MMs00359335
ASINEX-ZINC04678821