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NCID-ZINC01675095

 MMsINC code: MMs02310477
Type: Neutral
Formula: C9H22N3+
SMILES:   [NH+](=C(\N(CC)CC)/NCC)/CC
InChI:   InChI=1/C9H21N3/c1-5-10-9(11-6-2)12(7-3)8-4/h5-8H2,1-4H3,(H,10,11)/p+1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=-24.487 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 172.296 g/mol  logS: -0.87756  SlogP: -0.6058  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.11989  Sterimol/B1: 2.55774  Sterimol/B2: 2.6168  Sterimol/B3: 3.50931
  Sterimol/B4: 6.71086  Sterimol/L: 11.832 
 
 Surface and Volume Properties
  Accessible surface: 419.334  Positive charged surface: 340.645  Negative charged surface: 78.689  Volume: 208.75
  Hydrophobic surface: 305.2  Hydrophilic surface: 114.134
 
 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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Ions/Tautomers related molecules


MMs02310478
NCID-ZINC01675095