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PUBCHEM-ZINC03633750

 MMsINC code: MMs03028534
Type: Ionized
Formula: C10H18N+
SMILES:   [NH2+](CC1CCC=CC1)C1CC1
InChI:   InChI=1/C10H17N/c1-2-4-9(5-3-1)8-11-10-6-7-10/h1-2,9-11H,3-8H2/p+1/t9-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=12.5237 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 152.261 g/mol  logS: -0.89552  SlogP: 1.0685  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0831587  Sterimol/B1: 2.72418  Sterimol/B2: 2.95792  Sterimol/B3: 3.17046
  Sterimol/B4: 4.89702  Sterimol/L: 12.5699 
 
 Surface and Volume Properties
  Accessible surface: 387.747  Positive charged surface: 302.533  Negative charged surface: 85.2144  Volume: 182.625
  Hydrophobic surface: 290.656  Hydrophilic surface: 97.091
 
 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:


MMs03028533
PUBCHEM-ZINC03633750