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ASINEX-ZINC04161693

 MMsINC code: MMs00312909
Type: Neutral
Formula: C21H27N3O
SMILES:   Oc1ccccc1-c1nc2n(C=CC=C2)c1NC(CC(C)(C)C)(C)C
InChI:   InChI=1/C21H27N3O/c1-20(2,3)14-21(4,5)23-19-18(15-10-6-7-11-16(15)25)22-17-12-8-9-13-24(17)19/h6-13,23,25H,14H2,1-5H3

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Potential Energy
Epot(MMFF94)=405.194 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 337.467 g/mol  logS: -5.48573  SlogP: 5.3799  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.125586  Sterimol/B1: 2.9764  Sterimol/B2: 4.21229  Sterimol/B3: 4.41921
  Sterimol/B4: 8.48252  Sterimol/L: 13.2867 
 
 Surface and Volume Properties
  Accessible surface: 545.79  Positive charged surface: 342.516  Negative charged surface: 203.274  Volume: 337.375
  Hydrophobic surface: 428.149  Hydrophilic surface: 117.641
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  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.