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PUBCHEM-ZINC02033627

 MMsINC code: MMs02860089
Type: Neutral
Formula: C13H22N2
SMILES:   N(C(CN(C)C)(C)c1ccccc1)(C)C
InChI:   InChI=1/C13H22N2/c1-13(15(4)5,11-14(2)3)12-9-7-6-8-10-12/h6-10H,11H2,1-5H3/t13-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=140.111 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 206.333 g/mol  logS: -1.48143  SlogP: 2.3365  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.371928  Sterimol/B1: 2.36882  Sterimol/B2: 2.41258  Sterimol/B3: 5.91019
  Sterimol/B4: 6.32838  Sterimol/L: 10.8717 
 
 Surface and Volume Properties
  Accessible surface: 414.572  Positive charged surface: 336.894  Negative charged surface: 77.6777  Volume: 232.25
  Hydrophobic surface: 397.557  Hydrophilic surface: 17.015
 
 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


MMs02860090
PUBCHEM-ZINC02033627