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ACDBLOCKS-ZINC02031579

 MMsINC code: MMs00000419
Type: Tautomer
Formula: C8H18N+
SMILES:   [NH2+]1CCCCC1CCC
InChI:   InChI=1/C8H17N/c1-2-5-8-6-3-4-7-9-8/h8-9H,2-7H2,1H3/p+1/t8-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=2.06905 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 128.239 g/mol  logS: -1.13144  SlogP: 0.9024  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.102157  Sterimol/B1: 2.75268  Sterimol/B2: 2.98867  Sterimol/B3: 3.80302
  Sterimol/B4: 3.86385  Sterimol/L: 11.4161 
 
 Surface and Volume Properties
  Accessible surface: 348.74  Positive charged surface: 300.699  Negative charged surface: 48.0413  Volume: 156.25
  Hydrophobic surface: 293.614  Hydrophilic surface: 55.126
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  Acid groups: 0  Basic groups: 1
  Chiral centers: 1
 
 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:


MMs00000418
ACDBLOCKS-ZINC02031579