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ASINEX-ZINC04847939

 MMsINC code: MMs00378296
Type: Ionized
Formula: C19H31N6+
SMILES:   [NH+]1(CCN(CC1)C(c1ccc(cc1)C)c1nnnn1C(CC)(C)C)C
InChI:   InChI=1/C19H30N6/c1-6-19(3,4)25-18(20-21-22-25)17(16-9-7-15(2)8-10-16)24-13-11-23(5)12-14-24/h7-10,17H,6,11-14H2,1-5H3/p+1/t17-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=90.645 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 343.499 g/mol  logS: -2.3803  SlogP: 1.45332  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.173555  Sterimol/B1: 3.32636  Sterimol/B2: 3.64206  Sterimol/B3: 5.45872
  Sterimol/B4: 9.13172  Sterimol/L: 15.6409 
 
 Surface and Volume Properties
  Accessible surface: 621.538  Positive charged surface: 450.964  Negative charged surface: 136.267  Volume: 369.25
  Hydrophobic surface: 504.733  Hydrophilic surface: 116.805
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 1
  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:


MMs00378294
ASINEX-ZINC04847939