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CHEMBRIDGE-ZINC04071506

 MMsINC code: MMs00761266
Type: Neutral
Formula: C16H16N2O2
SMILES:   O=C1N(CCN(C)C)C(=O)c2c3c1cccc3ccc2
InChI:   InChI=1/C16H16N2O2/c1-17(2)9-10-18-15(19)12-7-3-5-11-6-4-8-13(14(11)12)16(18)20/h3-8H,9-10H2,1-2H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=57.2181 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 268.316 g/mol  logS: -3.7105  SlogP: 1.9974  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0527509  Sterimol/B1: 2.54364  Sterimol/B2: 4.02656  Sterimol/B3: 4.03569
  Sterimol/B4: 5.71347  Sterimol/L: 14.4046 
 
 Surface and Volume Properties
  Accessible surface: 480.869  Positive charged surface: 328.043  Negative charged surface: 143.376  Volume: 261.75
  Hydrophobic surface: 419.136  Hydrophilic surface: 61.733
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  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


MMs00761267
CHEMBRIDGE-ZINC04071506