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PUBCHEM-ZINC03609149

 MMsINC code: MMs03021200
Type: Neutral
Formula: C15H25N
SMILES:   N(CC(CCC(C)C)c1ccccc1)(C)C
InChI:   InChI=1/C15H25N/c1-13(2)10-11-15(12-16(3)4)14-8-6-5-7-9-14/h5-9,13,15H,10-12H2,1-4H3/t15-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=55.1685 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 219.372 g/mol  logS: -3.58045  SlogP: 3.768  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.170313  Sterimol/B1: 3.51853  Sterimol/B2: 3.91132  Sterimol/B3: 4.70972
  Sterimol/B4: 5.39795  Sterimol/L: 12.9365 
 
 Surface and Volume Properties
  Accessible surface: 496.175  Positive charged surface: 375.013  Negative charged surface: 121.162  Volume: 262.125
  Hydrophobic surface: 455.127  Hydrophilic surface: 41.048
 
 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


MMs03021201
PUBCHEM-ZINC03609149