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NCID-ZINC05119381

 MMsINC code: MMs02442872
Type: Neutral
Formula: C13H15N
SMILES:   N#CC(C(\C=C/C)C)c1ccccc1
InChI:   InChI=1/C13H15N/c1-3-7-11(2)13(10-14)12-8-5-4-6-9-12/h3-9,11,13H,1-2H3/b7-3-/t11-,13+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=52.3231 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 185.27 g/mol  logS: -3.52251  SlogP: 3.50598  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.295557  Sterimol/B1: 2.53799  Sterimol/B2: 3.75207  Sterimol/B3: 3.99058
  Sterimol/B4: 7.30806  Sterimol/L: 11.0951 
 
 Surface and Volume Properties
  Accessible surface: 407.496  Positive charged surface: 237.519  Negative charged surface: 169.977  Volume: 207.375
  Hydrophobic surface: 309.323  Hydrophilic surface: 98.173
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.