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KEYORGANICS-ZINC04105464

 MMsINC code: MMs02123264
Type: Neutral
Formula: C15H24N+
SMILES:   [NH+](CCc1ccccc1)(C)C1CCCCC1
InChI:   InChI=1/C15H23N/c1-16(15-10-6-3-7-11-15)13-12-14-8-4-2-5-9-14/h2,4-5,8-9,15H,3,6-7,10-13H2,1H3/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=39.8342 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 218.364 g/mol  logS: -2.76455  SlogP: 2.07647  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.123094  Sterimol/B1: 2.1761  Sterimol/B2: 3.55995  Sterimol/B3: 3.92838
  Sterimol/B4: 6.00347  Sterimol/L: 14.7986 
 
 Surface and Volume Properties
  Accessible surface: 487.663  Positive charged surface: 366.216  Negative charged surface: 121.447  Volume: 257
  Hydrophobic surface: 460.642  Hydrophilic surface: 27.021
 
 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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Ions/Tautomers related molecules


MMs02123265
KEYORGANICS-ZINC04105464