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PUBCHEM-ZINC05833018

 MMsINC code: MMs03406496
Type: Neutral
Formula: C16H25N
SMILES:   N(CCC)(CCC)C1CCc2c(C1)cccc2
InChI:   InChI=1/C16H25N/c1-3-11-17(12-4-2)16-10-9-14-7-5-6-8-15(14)13-16/h5-8,16H,3-4,9-13H2,1-2H3/t16-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=44.2671 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 231.383 g/mol  logS: -2.7614  SlogP: 3.66584  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.150449  Sterimol/B1: 2.31963  Sterimol/B2: 3.20288  Sterimol/B3: 4.51514
  Sterimol/B4: 8.64612  Sterimol/L: 13.3851 
 
 Surface and Volume Properties
  Accessible surface: 503.697  Positive charged surface: 356.543  Negative charged surface: 147.154  Volume: 266.125
  Hydrophobic surface: 456.068  Hydrophilic surface: 47.629
 
 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


MMs03406497
PUBCHEM-ZINC05833018