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PUBCHEM-ZINC05966331

 MMsINC code: MMs03466122
Type: Neutral
Formula: C13H17N
SMILES:   N1(C/C(/CCC1)=C/c1ccccc1)C
InChI:   InChI=1/C13H17N/c1-14-9-5-8-13(11-14)10-12-6-3-2-4-7-12/h2-4,6-7,10H,5,8-9,11H2,1H3/b13-10-

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=49.0325 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 187.286 g/mol  logS: -2.00427  SlogP: 2.7956  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.104583  Sterimol/B1: 1.969  Sterimol/B2: 2.2503  Sterimol/B3: 3.82951
  Sterimol/B4: 6.66779  Sterimol/L: 11.9443 
 
 Surface and Volume Properties
  Accessible surface: 418.178  Positive charged surface: 301.3  Negative charged surface: 116.878  Volume: 209.375
  Hydrophobic surface: 412.507  Hydrophilic surface: 5.671
 
 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


MMs03466123
PUBCHEM-ZINC05966331