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CHEMDIV-ZINC06932635

 MMsINC code: MMs01064092
Type: Neutral
Formula: C17H27N6+
SMILES:   [NH+]1(CCN(CC1)c1ncnc2n3CCCCCc3nc12)CCC
InChI:   InChI=1/C17H26N6/c1-2-7-21-9-11-22(12-10-21)16-15-17(19-13-18-16)23-8-5-3-4-6-14(23)20-15/h13H,2-12H2,1H3/p+1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=72.6759 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 315.445 g/mol  logS: -2.77694  SlogP: 0.93397  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0299517  Sterimol/B1: 2.81557  Sterimol/B2: 3.0434  Sterimol/B3: 3.46211
  Sterimol/B4: 7.68792  Sterimol/L: 17.6913 
 
 Surface and Volume Properties
  Accessible surface: 588.128  Positive charged surface: 516.624  Negative charged surface: 71.5041  Volume: 325.125
  Hydrophobic surface: 467.341  Hydrophilic surface: 120.787
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  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


MMs01064093
CHEMDIV-ZINC06932635