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ACROSORGANICS-ZINC02506534

 MMsINC code: MMs00013692
Type: Neutral
Formula: C7H13N2+
SMILES:   [n+]1(ccn(CC)c1C)C
InChI:   InChI=1/C7H13N2/c1-4-9-6-5-8(3)7(9)2/h5-6H,4H2,1-3H3/q+1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=18.5041 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 125.195 g/mol  logS: -0.07223  SlogP: 1.26652  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.116304  Sterimol/B1: 2.11256  Sterimol/B2: 3.45619  Sterimol/B3: 3.64343
  Sterimol/B4: 4.34618  Sterimol/L: 10.3059 
 
 Surface and Volume Properties
  Accessible surface: 326.346  Positive charged surface: 286.144  Negative charged surface: 40.2016  Volume: 144.75
  Hydrophobic surface: 228.775  Hydrophilic surface: 97.571
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  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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Ions/Tautomers related molecules: no related molecules available.