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IBS-ZINC00488677

 MMsINC code: MMs01737533
Type: Neutral
Formula: C21H22N2O2
SMILES:   O(C)c1ccc(\N=C\2/c3c4N(C/2=O)C(CC(c4ccc3)C)(C)C)cc1
InChI:   InChI=1/C21H22N2O2/c1-13-12-21(2,3)23-19-16(13)6-5-7-17(19)18(20(23)24)22-14-8-10-15(25-4)11-9-14/h5-11,13H,12H2,1-4H3/b22-18-/t13-/m0/s1

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Potential Energy
Epot(MMFF94)=123.199 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 334.419 g/mol  logS: -5.45902  SlogP: 4.4484  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0585526  Sterimol/B1: 3.0362  Sterimol/B2: 3.90892  Sterimol/B3: 4.69505
  Sterimol/B4: 5.93175  Sterimol/L: 16.4403 
 
 Surface and Volume Properties
  Accessible surface: 577.971  Positive charged surface: 389.688  Negative charged surface: 188.283  Volume: 330.5
  Hydrophobic surface: 490.205  Hydrophilic surface: 87.766
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.