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ASINEX-ZINC01849911

 MMsINC code: MMs00259167
Type: Neutral
Formula: C20H25N3O
SMILES:   Oc1ccc(cc1-n1nc2c(n1)cccc2)C(CC(C)(C)C)(C)C
InChI:   InChI=1/C20H25N3O/c1-19(2,3)13-20(4,5)14-10-11-18(24)17(12-14)23-21-15-8-6-7-9-16(15)22-23/h6-12,24H,13H2,1-5H3

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Potential Energy
Epot(MMFF94)=217.815 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 323.44 g/mol  logS: -6.59304  SlogP: 4.8399  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0501061  Sterimol/B1: 1.96986  Sterimol/B2: 4.06678  Sterimol/B3: 5.52726
  Sterimol/B4: 5.96195  Sterimol/L: 17.8102 
 
 Surface and Volume Properties
  Accessible surface: 572.935  Positive charged surface: 345.217  Negative charged surface: 227.718  Volume: 327
  Hydrophobic surface: 419.665  Hydrophilic surface: 153.27
 
 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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.