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NCID-ZINC04353491

 MMsINC code: MMs02383833
Type: Neutral
Formula: C12H21N6+
SMILES:   [NH+](CCCNc1ncnc2[nH]ncc12)(CC)CC
InChI:   InChI=1/C12H20N6/c1-3-18(4-2)7-5-6-13-11-10-8-16-17-12(10)15-9-14-11/h8-9H,3-7H2,1-2H3,(H2,13,14,15,16,17)/p+1

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Potential Energy
Epot(MMFF94)=16.635 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 249.342 g/mol  logS: -2.17237  SlogP: 0.0796  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0583296  Sterimol/B1: 2.0243  Sterimol/B2: 2.77075  Sterimol/B3: 5.31868
  Sterimol/B4: 5.80345  Sterimol/L: 16.4774 
 
 Surface and Volume Properties
  Accessible surface: 512.261  Positive charged surface: 412.128  Negative charged surface: 94.944  Volume: 259.125
  Hydrophobic surface: 302.03  Hydrophilic surface: 210.231
 
 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


MMs02383834
NCID-ZINC04353491