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PUBCHEM-ZINC03739153

 MMsINC code: MMs03065673
Type: Neutral
Formula: C12H18N2
SMILES:   N(C)(C)c1ccc(cc1)C(N)C1CC1
InChI:   InChI=1/C12H18N2/c1-14(2)11-7-5-10(6-8-11)12(13)9-3-4-9/h5-9,12H,3-4,13H2,1-2H3/t12-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=56.5042 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 190.29 g/mol  logS: -1.60592  SlogP: 2.2579  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0830794  Sterimol/B1: 2.32924  Sterimol/B2: 3.49744  Sterimol/B3: 3.55126
  Sterimol/B4: 4.92099  Sterimol/L: 13.1062 
 
 Surface and Volume Properties
  Accessible surface: 431.267  Positive charged surface: 330.869  Negative charged surface: 100.398  Volume: 215.625
  Hydrophobic surface: 346.06  Hydrophilic surface: 85.207
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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


MMs03065674
PUBCHEM-ZINC03739153