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PUBCHEM-ZINC03609202

 MMsINC code: MMs03021264
Type: Neutral
Formula: C13H21N
SMILES:   N(CC(CCC)c1ccccc1)(C)C
InChI:   InChI=1/C13H21N/c1-4-8-13(11-14(2)3)12-9-6-5-7-10-12/h5-7,9-10,13H,4,8,11H2,1-3H3/t13-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=45.6427 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 191.318 g/mol  logS: -2.55001  SlogP: 3.1319  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.260714  Sterimol/B1: 2.36057  Sterimol/B2: 3.5245  Sterimol/B3: 3.84068
  Sterimol/B4: 7.05799  Sterimol/L: 12.3381 
 
 Surface and Volume Properties
  Accessible surface: 451.156  Positive charged surface: 342.857  Negative charged surface: 108.299  Volume: 227.5
  Hydrophobic surface: 426.987  Hydrophilic surface: 24.169
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 0
  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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Ions/Tautomers related molecules


MMs03021265
PUBCHEM-ZINC03609202