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NCID-ZINC01631377

 MMsINC code: MMs02276351
Type: Tautomer
Formula: C16H27N
SMILES:   N(Cc1ccccc1)(CCCCC)CCCC
InChI:   InChI=1/C16H27N/c1-3-5-10-14-17(13-6-4-2)15-16-11-8-7-9-12-16/h7-9,11-12H,3-6,10,13-15H2,1-2H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=32.3892 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 233.399 g/mol  logS: -3.85995  SlogP: 4.7453  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.11803  Sterimol/B1: 3.26451  Sterimol/B2: 3.9661  Sterimol/B3: 4.25368
  Sterimol/B4: 8.68975  Sterimol/L: 14.0159 
 
 Surface and Volume Properties
  Accessible surface: 552.014  Positive charged surface: 399.78  Negative charged surface: 152.234  Volume: 280.75
  Hydrophobic surface: 497.648  Hydrophilic surface: 54.366
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 0
  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:


MMs02276350
NCID-ZINC01631377