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PUBCHEM-ZINC04128890

 MMsINC code: MMs03093408
Type: Neutral
Formula: C16H23N
SMILES:   N(C(Cc1c2CCCc2cc2c1CCC2)C)C
InChI:   InChI=1/C16H23N/c1-11(17-2)9-16-14-7-3-5-12(14)10-13-6-4-8-15(13)16/h10-11,17H,3-9H2,1-2H3/t11-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=53.0452 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 229.367 g/mol  logS: -4.2361  SlogP: 2.81425  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.238613  Sterimol/B1: 2.5877  Sterimol/B2: 4.06962  Sterimol/B3: 4.81225
  Sterimol/B4: 7.44604  Sterimol/L: 11.2564 
 
 Surface and Volume Properties
  Accessible surface: 471.849  Positive charged surface: 362.098  Negative charged surface: 109.751  Volume: 258.25
  Hydrophobic surface: 448.09  Hydrophilic surface: 23.759
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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


MMs03093409
PUBCHEM-ZINC04128890