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ASINEX-ZINC01325090

 MMsINC code: MMs00234837
Type: Tautomer
Formula: C21H33N5
SMILES:   n1nnn(C(C)(C)C)c1C(N1CCC(CC1)Cc1ccccc1)C(C)C
InChI:   InChI=1/C21H33N5/c1-16(2)19(20-22-23-24-26(20)21(3,4)5)25-13-11-18(12-14-25)15-17-9-7-6-8-10-17/h6-10,16,18-19H,11-15H2,1-5H3/t19-/m0/s1

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Potential Energy
Epot(MMFF94)=95.7021 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 355.53 g/mol  logS: -3.41665  SlogP: 4.48687  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.115546  Sterimol/B1: 2.53592  Sterimol/B2: 3.7558  Sterimol/B3: 4.70569
  Sterimol/B4: 7.53397  Sterimol/L: 16.5506 
 
 Surface and Volume Properties
  Accessible surface: 606.705  Positive charged surface: 385.209  Negative charged surface: 189.624  Volume: 374.25
  Hydrophobic surface: 510.792  Hydrophilic surface: 95.913
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 4  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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Parent related molecule:


MMs00234836
ASINEX-ZINC01325090