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PUBCHEM-ZINC06398232

 MMsINC code: MMs03707025
Type: Neutral
Formula: C14H23N
SMILES:   N(CCC)(CCC)C1CCC(=CC1)C#C
InChI:   InChI=1/C14H23N/c1-4-11-15(12-5-2)14-9-7-13(6-3)8-10-14/h3,7,14H,4-5,8-12H2,1-2H3/t14-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=28.1496 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 205.345 g/mol  logS: -2.0949  SlogP: 3.22051  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.144883  Sterimol/B1: 2.41154  Sterimol/B2: 3.51607  Sterimol/B3: 3.74118
  Sterimol/B4: 8.75154  Sterimol/L: 13.9919 
 
 Surface and Volume Properties
  Accessible surface: 480.727  Positive charged surface: 323.176  Negative charged surface: 157.551  Volume: 246
  Hydrophobic surface: 420.201  Hydrophilic surface: 60.526
 
 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


MMs03707026
PUBCHEM-ZINC06398232