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PUBCHEM-ZINC01997625

 MMsINC code: MMs02840181
Type: Neutral
Formula: C16H20N2O2
SMILES:   O(C(=O)N(C)C)c1ccc2c(cccc2)c1CN(C)C
InChI:   InChI=1/C16H20N2O2/c1-17(2)11-14-13-8-6-5-7-12(13)9-10-15(14)20-16(19)18(3)4/h5-10H,11H2,1-4H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=80.119 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 272.348 g/mol  logS: -3.2156  SlogP: 3.2282  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.101632  Sterimol/B1: 2.16703  Sterimol/B2: 3.21829  Sterimol/B3: 3.57157
  Sterimol/B4: 7.94141  Sterimol/L: 14.0253 
 
 Surface and Volume Properties
  Accessible surface: 492.825  Positive charged surface: 378.186  Negative charged surface: 107.44  Volume: 280
  Hydrophobic surface: 465.112  Hydrophilic surface: 27.713
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  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


MMs02840182
PUBCHEM-ZINC01997625