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PUBCHEM-ZINC03609156

 MMsINC code: MMs03021208
Type: Neutral
Formula: C13H19N
SMILES:   N(CC(CC=C)c1ccccc1)(C)C
InChI:   InChI=1/C13H19N/c1-4-8-13(11-14(2)3)12-9-6-5-7-10-12/h4-7,9-10,13H,1,8,11H2,2-3H3/t13-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=48.7821 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 189.302 g/mol  logS: -2.19741  SlogP: 2.9079  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.224627  Sterimol/B1: 2.27975  Sterimol/B2: 3.45268  Sterimol/B3: 4.84876
  Sterimol/B4: 6.36271  Sterimol/L: 12.2658 
 
 Surface and Volume Properties
  Accessible surface: 439.999  Positive charged surface: 318.087  Negative charged surface: 121.912  Volume: 224.25
  Hydrophobic surface: 394.505  Hydrophilic surface: 45.494
 
 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


MMs03021209
PUBCHEM-ZINC03609156