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PUBCHEM-ZINC05647859

 MMsINC code: MMs03334658
Type: Ionized
Formula: C12H24N+
SMILES:   [NH2+](CCC)C1C2CC(CC2)C1(C)C
InChI:   InChI=1/C12H23N/c1-4-7-13-11-9-5-6-10(8-9)12(11,2)3/h9-11,13H,4-8H2,1-3H3/p+1/t9-,10+,11-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=46.0562 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 182.331 g/mol  logS: -1.83648  SlogP: 1.7845  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.203436  Sterimol/B1: 3.51606  Sterimol/B2: 3.75378  Sterimol/B3: 4.39096
  Sterimol/B4: 4.431  Sterimol/L: 12.1122 
 
 Surface and Volume Properties
  Accessible surface: 418.462  Positive charged surface: 331.802  Negative charged surface: 86.6605  Volume: 219.125
  Hydrophobic surface: 357.009  Hydrophilic surface: 61.453
 
 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:


MMs03334657
PUBCHEM-ZINC05647859