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CHEMDIV-ZINC06753082

 MMsINC code: MMs01016245
Type: Neutral
Formula: C14H20N5+
SMILES:   [nH+]1c2ncnc(N3C4C(CCCC4)CCC3)c2[nH]c1
InChI:   InChI=1/C14H19N5/c1-2-6-11-10(4-1)5-3-7-19(11)14-12-13(16-8-15-12)17-9-18-14/h8-11H,1-7H2,(H,15,16,17,18)/p+1/t10-,11+/m1/s1

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Potential Energy
Epot(MMFF94)=31.662 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 258.349 g/mol  logS: -3.5843  SlogP: 1.931  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.145372  Sterimol/B1: 2.32272  Sterimol/B2: 4.15635  Sterimol/B3: 5.08543
  Sterimol/B4: 5.94539  Sterimol/L: 12.7856 
 
 Surface and Volume Properties
  Accessible surface: 462.647  Positive charged surface: 400.566  Negative charged surface: 62.0816  Volume: 256
  Hydrophobic surface: 311.932  Hydrophilic surface: 150.715
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 3
  Chiral centers: 2
 
 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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Ions/Tautomers related molecules


MMs01016246
CHEMDIV-ZINC06753082