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PUBCHEM-ZINC05601402

 MMsINC code: MMs03320755
Type: Neutral
Formula: C13H17N
SMILES:   N(C(C(C)=C=C)c1ccccc1)(C)C
InChI:   InChI=1/C13H17N/c1-5-11(2)13(14(3)4)12-9-7-6-8-10-12/h6-10,13H,1H2,2-4H3/t13-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=46.9087 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 187.286 g/mol  logS: -1.96991  SlogP: 3.116  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.311282  Sterimol/B1: 1.969  Sterimol/B2: 4.44098  Sterimol/B3: 5.43492
  Sterimol/B4: 5.66522  Sterimol/L: 11.4898 
 
 Surface and Volume Properties
  Accessible surface: 426.422  Positive charged surface: 294.718  Negative charged surface: 131.704  Volume: 218
  Hydrophobic surface: 387.447  Hydrophilic surface: 38.975
 
 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


MMs03320756
PUBCHEM-ZINC05601402