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ENAMINE-ZINC03327253

 MMsINC code: MMs01374184
Type: Ionized
Formula: C13H20N4+2
SMILES:   [nH+]1c2n(C=CC=C2)c(CN2CC[NH2+]CC2)c1C
InChI:   InChI=1/C13H18N4/c1-11-12(10-16-8-5-14-6-9-16)17-7-3-2-4-13(17)15-11/h2-4,7,14H,5-6,8-10H2,1H3/p+2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=67.9034 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 232.331 g/mol  logS: -0.82048  SlogP: -0.24648  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.126721  Sterimol/B1: 2.17885  Sterimol/B2: 3.45225  Sterimol/B3: 3.619
  Sterimol/B4: 7.97142  Sterimol/L: 13.0261 
 
 Surface and Volume Properties
  Accessible surface: 466.288  Positive charged surface: 384.718  Negative charged surface: 81.5693  Volume: 246.375
  Hydrophobic surface: 360.05  Hydrophilic surface: 106.238
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 3
  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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Parent related molecule:


MMs01374181
ENAMINE-ZINC03327253