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PUBCHEM-ZINC03632917

 MMsINC code: MMs03028378
Type: Neutral
Formula: C16H27N
SMILES:   N(C(Cc1ccc(cc1)CCCCCC)C)C
InChI:   InChI=1/C16H27N/c1-4-5-6-7-8-15-9-11-16(12-10-15)13-14(2)17-3/h9-12,14,17H,4-8,13H2,1-3H3/t14-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=33.4607 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 233.399 g/mol  logS: -4.56408  SlogP: 3.95974  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0421503  Sterimol/B1: 3.0136  Sterimol/B2: 3.20826  Sterimol/B3: 4.10448
  Sterimol/B4: 4.9628  Sterimol/L: 18.3948 
 
 Surface and Volume Properties
  Accessible surface: 550.515  Positive charged surface: 414.956  Negative charged surface: 135.559  Volume: 281.5
  Hydrophobic surface: 497.354  Hydrophilic surface: 53.161
 
 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


MMs03028379
PUBCHEM-ZINC03632917