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PUBCHEM-ZINC03635878

 MMsINC code: MMs03029763
Type: Neutral
Formula: C13H18N2
SMILES:   N(CCCC(C#N)c1ccccc1)(C)C
InChI:   InChI=1/C13H18N2/c1-15(2)10-6-9-13(11-14)12-7-4-3-5-8-12/h3-5,7-8,13H,6,9-10H2,1-2H3/t13-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=42.7961 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 202.301 g/mol  logS: -1.97327  SlogP: 2.63558  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0809294  Sterimol/B1: 2.49023  Sterimol/B2: 2.76063  Sterimol/B3: 5.12568
  Sterimol/B4: 5.46052  Sterimol/L: 14.6872 
 
 Surface and Volume Properties
  Accessible surface: 461.73  Positive charged surface: 325.087  Negative charged surface: 136.643  Volume: 228
  Hydrophobic surface: 397.375  Hydrophilic surface: 64.355
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  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


MMs03029764
PUBCHEM-ZINC03635878