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IBS-ZINC01411114

 MMsINC code: MMs01767555
Type: Neutral
Formula: C23H22N2O3
SMILES:   O1c2cc(\N=C\3/c4cc(cc5c4N(C/3=O)C(C=C5C)(C)C)CC)ccc2OC1
InChI:   InChI=1/C23H22N2O3/c1-5-14-8-16-13(2)11-23(3,4)25-21(16)17(9-14)20(22(25)26)24-15-6-7-18-19(10-15)28-12-27-18/h6-11H,5,12H2,1-4H3/b24-20-

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Potential Energy
Epot(MMFF94)=125.931 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 374.44 g/mol  logS: -6.41064  SlogP: 4.64057  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0629058  Sterimol/B1: 2.37269  Sterimol/B2: 2.70861  Sterimol/B3: 4.50373
  Sterimol/B4: 9.57368  Sterimol/L: 16.6423 
 
 Surface and Volume Properties
  Accessible surface: 622.859  Positive charged surface: 418.626  Negative charged surface: 204.233  Volume: 358.875
  Hydrophobic surface: 479.742  Hydrophilic surface: 143.117
 
 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: 0
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Ions/Tautomers related molecules: no related molecules available.