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ACROSORGANICS-ZINC01683616

 MMsINC code: MMs00010847
Type: Tautomer
Formula: C7H16N+
SMILES:   [NH2+]1C(CCCC1C)C
InChI:   InChI=1/C7H15N/c1-6-4-3-5-7(2)8-6/h6-8H,3-5H2,1-2H3/p+1/t6-,7+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=4.78138 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 114.212 g/mol  logS: -0.74166  SlogP: 0.5107  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.176335  Sterimol/B1: 2.49047  Sterimol/B2: 2.70669  Sterimol/B3: 3.05206
  Sterimol/B4: 5.46448  Sterimol/L: 9.74727 
 
 Surface and Volume Properties
  Accessible surface: 315.812  Positive charged surface: 260.903  Negative charged surface: 54.9088  Volume: 142.625
  Hydrophobic surface: 254.118  Hydrophilic surface: 61.694
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  Acid groups: 0  Basic groups: 1
  Chiral centers: 2
 
 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:


MMs00010846
ACROSORGANICS-ZINC01683616