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PUBCHEM-ZINC05766335

 MMsINC code: MMs03379536
Type: Neutral
Formula: C11H17N
SMILES:   N#CCC=1C(CCCC=1C)(C)C
InChI:   InChI=1/C11H17N/c1-9-5-4-7-11(2,3)10(9)6-8-12/h4-7H2,1-3H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=48.3868 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 163.264 g/mol  logS: -3.2961  SlogP: 3.42668  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.346676  Sterimol/B1: 3.23828  Sterimol/B2: 3.81045  Sterimol/B3: 4.42719
  Sterimol/B4: 5.3489  Sterimol/L: 9.10482 
 
 Surface and Volume Properties
  Accessible surface: 367.577  Positive charged surface: 248.514  Negative charged surface: 119.063  Volume: 188.125
  Hydrophobic surface: 270.786  Hydrophilic surface: 96.791
 
 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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Ions/Tautomers related molecules: no related molecules available.