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KEYORGANICS-ZINC04087987

 MMsINC code: MMs02121688
Type: Neutral
Formula: C13H25N4+
SMILES:   [NH+](CCCNc1nc(nc(c1)C)C(C)C)(C)C
InChI:   InChI=1/C13H24N4/c1-10(2)13-15-11(3)9-12(16-13)14-7-6-8-17(4)5/h9-10H,6-8H2,1-5H3,(H,14,15,16)/p+1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=8.18228 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 237.371 g/mol  logS: -1.17995  SlogP: 0.85492  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0475196  Sterimol/B1: 2.06639  Sterimol/B2: 3.243  Sterimol/B3: 4.03515
  Sterimol/B4: 7.17435  Sterimol/L: 16.087 
 
 Surface and Volume Properties
  Accessible surface: 548.3  Positive charged surface: 464.778  Negative charged surface: 83.5219  Volume: 268.875
  Hydrophobic surface: 407.039  Hydrophilic surface: 141.261
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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


MMs02121689
KEYORGANICS-ZINC04087987