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IBS-ZINC00488679

 MMsINC code: MMs01737534
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-/m1/s1

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Potential Energy
Epot(MMFF94)=123.075 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: 0.0600154  Sterimol/B1: 2.54046  Sterimol/B2: 4.39821  Sterimol/B3: 4.73422
  Sterimol/B4: 6.08951  Sterimol/L: 16.4054 
 
 Surface and Volume Properties
  Accessible surface: 571.989  Positive charged surface: 387.762  Negative charged surface: 184.227  Volume: 331.125
  Hydrophobic surface: 485.226  Hydrophilic surface: 86.763
 
 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.