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MAYBRIDGE-ZINC00982093

 MMsINC code: MMs02147756
Type: Tautomer
Formula: C12H24N+
SMILES:   [NH2+](C1CCCCC1)C1CCCCC1
InChI:   InChI=1/C12H23N/c1-3-7-11(8-4-1)13-12-9-5-2-6-10-12/h11-13H,1-10H2/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=9.1264 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 182.331 g/mol  logS: -2.27537  SlogP: 2.2152  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.133825  Sterimol/B1: 3.00643  Sterimol/B2: 3.28848  Sterimol/B3: 3.6492
  Sterimol/B4: 3.70413  Sterimol/L: 13.1172 
 
 Surface and Volume Properties
  Accessible surface: 429.12  Positive charged surface: 365.421  Negative charged surface: 63.6994  Volume: 217.5
  Hydrophobic surface: 412.624  Hydrophilic surface: 16.496
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  Acid groups: 0  Basic groups: 1
  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:


MMs02147755
MAYBRIDGE-ZINC00982093