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CHEMBLOCK-ZINC03185173

 MMsINC code: MMs00537651
Type: Neutral
Formula: C16H16N2O2
SMILES:   OC(=O)c1ccccc1\N=C\c1ccc(N(C)C)cc1
InChI:   InChI=1/C16H16N2O2/c1-18(2)13-9-7-12(8-10-13)11-17-15-6-4-3-5-14(15)16(19)20/h3-11H,1-2H3,(H,19,20)/b17-11+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=80.7267 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 268.316 g/mol  logS: -3.20643  SlogP: 3.2014  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.034612  Sterimol/B1: 2.51765  Sterimol/B2: 3.44127  Sterimol/B3: 3.8037
  Sterimol/B4: 5.92291  Sterimol/L: 16.3291 
 
 Surface and Volume Properties
  Accessible surface: 515.742  Positive charged surface: 360.053  Negative charged surface: 155.688  Volume: 268.625
  Hydrophobic surface: 419.508  Hydrophilic surface: 96.234
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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


MMs00537652
CHEMBLOCK-ZINC03185173