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IFLAB-ZINC02719648

 MMsINC code: MMs02001397
Type: Neutral
Formula: C14H23N6+
SMILES:   [NH+]1(CCCCCC1)CCCNc1ncnc2[nH]cnc12
InChI:   InChI=1/C14H22N6/c1-2-4-8-20(7-3-1)9-5-6-15-13-12-14(17-10-16-12)19-11-18-13/h10-11H,1-9H2,(H2,15,16,17,18,19)/p+1

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Potential Energy
Epot(MMFF94)=30.79 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 275.38 g/mol  logS: -2.61085  SlogP: 0.6138  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.034484  Sterimol/B1: 2.44373  Sterimol/B2: 3.1158  Sterimol/B3: 3.61815
  Sterimol/B4: 6.70258  Sterimol/L: 17.0571 
 
 Surface and Volume Properties
  Accessible surface: 534.953  Positive charged surface: 461.51  Negative charged surface: 73.4432  Volume: 280.5
  Hydrophobic surface: 376.032  Hydrophilic surface: 158.921
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 1
  Chiral centers: 0
 
 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


MMs02001398
IFLAB-ZINC02719648