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CHEMSTAR-ZINC03145685

 MMsINC code: MMs01084068
Type: Ionized
Formula: C6H19N3+2
SMILES:   [NH2+](CCNCC[NH2+]C)C
InChI:   InChI=1/C6H17N3/c1-7-3-5-9-6-4-8-2/h7-9H,3-6H2,1-2H3/p+2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=34.108 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 133.239 g/mol  logS: 1.15742  SlogP: -3.0376  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0391506  Sterimol/B1: 2.23116  Sterimol/B2: 2.42041  Sterimol/B3: 2.6702
  Sterimol/B4: 2.99075  Sterimol/L: 14.5541 
 
 Surface and Volume Properties
  Accessible surface: 393.446  Positive charged surface: 388.763  Negative charged surface: 4.68299  Volume: 163.875
  Hydrophobic surface: 245.902  Hydrophilic surface: 147.544
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 2
  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:


MMs01084066
CHEMSTAR-ZINC03145685