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PUBCHEM-ZINC05826889

 MMsINC code: MMs03403437
Type: Neutral
Formula: C13H19N
SMILES:   N(CC#C)C12CC3CC(C1)CC(C2)C3
InChI:   InChI=1/C13H19N/c1-2-3-14-13-7-10-4-11(8-13)6-12(5-10)9-13/h1,10-12,14H,3-9H2/t10-,11+,12-,13-

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=30.895 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 189.302 g/mol  logS: -3.10261  SlogP: 2.17801  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.25464  Sterimol/B1: 3.69835  Sterimol/B2: 3.71468  Sterimol/B3: 4.05723
  Sterimol/B4: 4.12003  Sterimol/L: 12.5211 
 
 Surface and Volume Properties
  Accessible surface: 403.184  Positive charged surface: 273.035  Negative charged surface: 130.149  Volume: 208
  Hydrophobic surface: 361.36  Hydrophilic surface: 41.824
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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


MMs03403438
PUBCHEM-ZINC05826889