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ASINEX-ZINC00392162

 MMsINC code: MMs00128201
Type: Neutral
Formula: C21H27N3O
SMILES:   Oc1c(cc(cc1C(C)(C)C)Cn1nnc2c1cccc2)C(C)(C)C
InChI:   InChI=1/C21H27N3O/c1-20(2,3)15-11-14(12-16(19(15)25)21(4,5)6)13-24-18-10-8-7-9-17(18)22-23-24/h7-12,25H,13H2,1-6H3

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Potential Energy
Epot(MMFF94)=119.187 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 337.467 g/mol  logS: -5.86888  SlogP: 5.0466  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.14741  Sterimol/B1: 2.06714  Sterimol/B2: 3.83556  Sterimol/B3: 3.90826
  Sterimol/B4: 9.09891  Sterimol/L: 14.7661 
 
 Surface and Volume Properties
  Accessible surface: 595.216  Positive charged surface: 359.406  Negative charged surface: 235.81  Volume: 352.5
  Hydrophobic surface: 413.503  Hydrophilic surface: 181.713
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.