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ASINEX-ZINC04230365

 MMsINC code: MMs00319347
Type: Tautomer
Formula: C22H35N5
SMILES:   n1nnn(C(CC)(C)C)c1C(N1CCC(CC1)Cc1ccccc1)C(C)C
InChI:   InChI=1/C22H35N5/c1-6-22(4,5)27-21(23-24-25-27)20(17(2)3)26-14-12-19(13-15-26)16-18-10-8-7-9-11-18/h7-11,17,19-20H,6,12-16H2,1-5H3/t20-/m0/s1

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Potential Energy
Epot(MMFF94)=105.642 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 369.557 g/mol  logS: -3.61842  SlogP: 4.87697  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.11096  Sterimol/B1: 2.19029  Sterimol/B2: 2.98111  Sterimol/B3: 5.40531
  Sterimol/B4: 8.62016  Sterimol/L: 17.0293 
 
 Surface and Volume Properties
  Accessible surface: 633.026  Positive charged surface: 400.575  Negative charged surface: 200.088  Volume: 392.25
  Hydrophobic surface: 532.187  Hydrophilic surface: 100.839
 
 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:


MMs00319346
ASINEX-ZINC04230365