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CHEMDIV-ZINC00186994

 MMsINC code: MMs00836820
Type: Neutral
Formula: C16H20N2O
SMILES:   [O-]c1cc(c[nH+]c1CN(C)C)Cc1ccc(cc1)C
InChI:   InChI=1/C16H20N2O/c1-12-4-6-13(7-5-12)8-14-9-16(19)15(17-10-14)11-18(2)3/h4-7,9-10,19H,8,11H2,1-3H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=71.8728 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 256.349 g/mol  logS: -2.30207  SlogP: 2.87169  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.121291  Sterimol/B1: 2.2182  Sterimol/B2: 4.05727  Sterimol/B3: 4.14814
  Sterimol/B4: 6.69363  Sterimol/L: 15.0236 
 
 Surface and Volume Properties
  Accessible surface: 523.041  Positive charged surface: 374.295  Negative charged surface: 148.746  Volume: 273.25
  Hydrophobic surface: 452.303  Hydrophilic surface: 70.738
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  Acid groups: 1  Basic groups: 1
  Chiral centers: 0
 
 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


MMs00836821
CHEMDIV-ZINC00186994