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ASINEX-ZINC04875334

 MMsINC code: MMs00392183
Type: Ionized
Formula: C19H29N6O+
SMILES:   O=C(N)C1CC[NH+](CC1)C(C(C)C)c1nnnn1CCc1ccccc1
InChI:   InChI=1/C19H28N6O/c1-14(2)17(24-11-9-16(10-12-24)18(20)26)19-21-22-23-25(19)13-8-15-6-4-3-5-7-15/h3-7,14,16-17H,8-13H2,1-2H3,(H2,20,26)/p+1/t17-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=30.6313 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 357.482 g/mol  logS: -2.05589  SlogP: 0.75497  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.127827  Sterimol/B1: 2.41974  Sterimol/B2: 4.66784  Sterimol/B3: 5.21472
  Sterimol/B4: 7.72185  Sterimol/L: 17.7215 
 
 Surface and Volume Properties
  Accessible surface: 624.791  Positive charged surface: 395.322  Negative charged surface: 197.221  Volume: 366.125
  Hydrophobic surface: 456.281  Hydrophilic surface: 168.51
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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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MMs00392182
ASINEX-ZINC04875334