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PUBCHEM-ZINC05726871

 MMsINC code: MMs03360801
Type: Ionized
Formula: C10H20N+
SMILES:   [NH3+]C/1CCCC\C\1=C/C(C)C
InChI:   InChI=1/C10H19N/c1-8(2)7-9-5-3-4-6-10(9)11/h7-8,10H,3-6,11H2,1-2H3/p+1/b9-7+/t10-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=4.1477 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 154.277 g/mol  logS: -2.07369  SlogP: 1.7533  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.17675  Sterimol/B1: 2.51738  Sterimol/B2: 4.02434  Sterimol/B3: 4.30715
  Sterimol/B4: 4.67564  Sterimol/L: 10.9138 
 
 Surface and Volume Properties
  Accessible surface: 390.199  Positive charged surface: 321.625  Negative charged surface: 68.5731  Volume: 186.625
  Hydrophobic surface: 287.23  Hydrophilic surface: 102.969
 
 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:


MMs03360800
PUBCHEM-ZINC05726871