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PUBCHEM-ZINC03955775

 MMsINC code: MMs03085277
Type: Ionized
Formula: C13H21N4+
SMILES:   [NH2+]1CCC2(CCCN(C2)c2ncccn2)CC1
InChI:   InChI=1/C13H20N4/c1-3-13(4-8-14-9-5-13)11-17(10-1)12-15-6-2-7-16-12/h2,6-7,14H,1,3-5,8-11H2/p+1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=15.1722 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 233.339 g/mol  logS: -1.61509  SlogP: 0.4204  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.16473  Sterimol/B1: 3.0229  Sterimol/B2: 3.50814  Sterimol/B3: 3.86859
  Sterimol/B4: 6.18089  Sterimol/L: 12.8895 
 
 Surface and Volume Properties
  Accessible surface: 447.756  Positive charged surface: 400.903  Negative charged surface: 46.8524  Volume: 243.75
  Hydrophobic surface: 366.336  Hydrophilic surface: 81.42
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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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Parent related molecule:


MMs03085276
PUBCHEM-ZINC03955775