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IBS-ZINC02199095

 MMsINC code: MMs01799866
Type: Neutral
Formula: C21H22N2O2
SMILES:   Oc1ccc(\N=C\2/c3cc(cc4c3N(C/2=O)C(CC4C)(C)C)C)cc1
InChI:   InChI=1/C21H22N2O2/c1-12-9-16-13(2)11-21(3,4)23-19(16)17(10-12)18(20(23)25)22-14-5-7-15(24)8-6-14/h5-10,13,24H,11H2,1-4H3/b22-18-/t13-/m0/s1

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Potential Energy
Epot(MMFF94)=116.384 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 334.419 g/mol  logS: -5.52061  SlogP: 4.45382  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0680457  Sterimol/B1: 2.2478  Sterimol/B2: 3.15597  Sterimol/B3: 3.69866
  Sterimol/B4: 9.6085  Sterimol/L: 15.6786 
 
 Surface and Volume Properties
  Accessible surface: 576.036  Positive charged surface: 371.313  Negative charged surface: 204.722  Volume: 332.75
  Hydrophobic surface: 445.872  Hydrophilic surface: 130.164
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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.