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ASINEX-ZINC04862014

 MMsINC code: MMs00388714
Type: Tautomer
Formula: C21H32N6
SMILES:   n1nnn(C(CC)(C)C)c1C(N1CCN(CC1)CC=C)c1ccc(cc1)C
InChI:   InChI=1/C21H32N6/c1-6-12-25-13-15-26(16-14-25)19(18-10-8-17(3)9-11-18)20-22-23-24-27(20)21(4,5)7-2/h6,8-11,19H,1,7,12-16H2,2-5H3/t19-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=138.247 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 368.529 g/mol  logS: -2.90092  SlogP: 3.42662  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.133326  Sterimol/B1: 3.42533  Sterimol/B2: 3.52801  Sterimol/B3: 5.31409
  Sterimol/B4: 8.48886  Sterimol/L: 17.656 
 
 Surface and Volume Properties
  Accessible surface: 640.505  Positive charged surface: 416.358  Negative charged surface: 190.514  Volume: 383.625
  Hydrophobic surface: 507.621  Hydrophilic surface: 132.884
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 5  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:


MMs00388713
ASINEX-ZINC04862014