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PUBCHEM-ZINC04590323

 MMsINC code: MMs03138541
Type: Ionized
Formula: C15H24N+
SMILES:   [NH+](Cc1ccc(cc1)CC)(CC(C)=C)CC
InChI:   InChI=1/C15H23N/c1-5-14-7-9-15(10-8-14)12-16(6-2)11-13(3)4/h7-10H,3,5-6,11-12H2,1-2,4H3/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=24.4261 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 218.364 g/mol  logS: -3.06147  SlogP: 2.49627  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.131165  Sterimol/B1: 3.57375  Sterimol/B2: 3.60176  Sterimol/B3: 3.85219
  Sterimol/B4: 6.0782  Sterimol/L: 13.8208 
 
 Surface and Volume Properties
  Accessible surface: 499.653  Positive charged surface: 349.442  Negative charged surface: 150.21  Volume: 265
  Hydrophobic surface: 410.693  Hydrophilic surface: 88.96
 
 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:


MMs03138540
PUBCHEM-ZINC04590323