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NCID-ZINC01620993

 MMsINC code: MMs02268959
Type: Tautomer
Formula: C8H22N3+3
SMILES:   [NH2+]1CCC(CC1)C[NH2+]CC[NH3+]
InChI:   InChI=1/C8H19N3/c9-3-6-11-7-8-1-4-10-5-2-8/h8,10-11H,1-7,9H2/p+3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=60.0329 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 160.285 g/mol  logS: 0.62868  SlogP: -3.2349  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0577209  Sterimol/B1: 2.58124  Sterimol/B2: 2.77411  Sterimol/B3: 3.29709
  Sterimol/B4: 4.85381  Sterimol/L: 13.4504 
 
 Surface and Volume Properties
  Accessible surface: 409.313  Positive charged surface: 400.188  Negative charged surface: 9.12442  Volume: 187.625
  Hydrophobic surface: 242.497  Hydrophilic surface: 166.816
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  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:


MMs02268958
NCID-ZINC01620993