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CHEMDIV-ZINC03615356

 MMsINC code: MMs00911362
Type: Neutral
Formula: C22H22N4O4
SMILES:   O(C)c1ccc(cc1)C(N(C(=O)c1nccnc1)C)C(=O)Nc1ccc(OC)cc1
InChI:   InChI=1/C22H22N4O4/c1-26(22(28)19-14-23-12-13-24-19)20(15-4-8-17(29-2)9-5-15)21(27)25-16-6-10-18(30-3)11-7-16/h4-14,20H,1-3H3,(H,25,27)/t20-/m0/s1

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Potential Energy
Epot(MMFF94)=187.259 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 406.442 g/mol  logS: -2.92675  SlogP: 3.0413  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0893019  Sterimol/B1: 2.91661  Sterimol/B2: 5.12345  Sterimol/B3: 5.24378
  Sterimol/B4: 9.73134  Sterimol/L: 18.0463 
 
 Surface and Volume Properties
  Accessible surface: 688.924  Positive charged surface: 512.888  Negative charged surface: 176.036  Volume: 380.625
  Hydrophobic surface: 589.925  Hydrophilic surface: 98.999
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 6  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.