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PUBCHEM-ZINC02008948

 MMsINC code: MMs02847946
Type: Ionized
Formula: C12H24N+
SMILES:   [NH2+](C)C1C2CC(CC2)C1(CC)CC
InChI:   InChI=1/C12H23N/c1-4-12(5-2)10-7-6-9(8-10)11(12)13-3/h9-11,13H,4-8H2,1-3H3/p+1/t9-,10+,11-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=51.5239 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 182.331 g/mol  logS: -2.33794  SlogP: 1.7845  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.469355  Sterimol/B1: 2.41797  Sterimol/B2: 3.17898  Sterimol/B3: 4.88848
  Sterimol/B4: 6.72539  Sterimol/L: 9.56766 
 
 Surface and Volume Properties
  Accessible surface: 393.429  Positive charged surface: 322.825  Negative charged surface: 70.6041  Volume: 218.625
  Hydrophobic surface: 320.631  Hydrophilic surface: 72.798
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  Acid groups: 0  Basic groups: 1
  Chiral centers: 3
 
 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:


MMs02847945
PUBCHEM-ZINC02008948