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PUBCHEM-ZINC05996359

 MMsINC code: MMs03480346
Type: Ionized
Formula: C7H22N4+2
SMILES:   [NH2+](CCNCC[NH2+]C)CCN
InChI:   InChI=1/C7H20N4/c1-9-4-5-11-7-6-10-3-2-8/h9-11H,2-8H2,1H3/p+2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=44.8765 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 162.281 g/mol  logS: 1.46606  SlogP: -3.7087  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.027488  Sterimol/B1: 2.47241  Sterimol/B2: 2.50535  Sterimol/B3: 2.86963
  Sterimol/B4: 2.96984  Sterimol/L: 16.7852 
 
 Surface and Volume Properties
  Accessible surface: 444.92  Positive charged surface: 425.864  Negative charged surface: 19.0561  Volume: 194.875
  Hydrophobic surface: 257.737  Hydrophilic surface: 187.183
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  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:


MMs03480345
PUBCHEM-ZINC05996359