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AURORAFEINCHEMIE-ZINC03634337

 MMsINC code: MMs00456502
Type: Neutral
Formula: C17H16N2O2
SMILES:   O=C1N(N(C(=O)C1CC)c1ccccc1)c1ccccc1
InChI:   InChI=1/C17H16N2O2/c1-2-15-16(20)18(13-9-5-3-6-10-13)19(17(15)21)14-11-7-4-8-12-14/h3-12,15H,2H2,1H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=85.1002 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 280.327 g/mol  logS: -4.23109  SlogP: 3.0076  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.117409  Sterimol/B1: 3.24071  Sterimol/B2: 3.50645  Sterimol/B3: 5.72708
  Sterimol/B4: 5.7638  Sterimol/L: 12.857 
 
 Surface and Volume Properties
  Accessible surface: 498.892  Positive charged surface: 291.827  Negative charged surface: 207.065  Volume: 273
  Hydrophobic surface: 417.446  Hydrophilic surface: 81.446
 
 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


MMs00456503
AURORAFEINCHEMIE-ZINC03634337