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CHEMDIV-ZINC00257709

 MMsINC code: MMs00846877
Type: Neutral
Formula: C18H16N2O2
SMILES:   OC(=O)c1cc(nc2c1cccc2)Nc1ccc(cc1)CC
InChI:   InChI=1/C18H16N2O2/c1-2-12-7-9-13(10-8-12)19-17-11-15(18(21)22)14-5-3-4-6-16(14)20-17/h3-11H,2H2,1H3,(H,19,20)(H,21,22)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=74.5385 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 292.338 g/mol  logS: -4.86354  SlogP: 4.23897  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0301748  Sterimol/B1: 2.4497  Sterimol/B2: 3.86758  Sterimol/B3: 5.13484
  Sterimol/B4: 5.39735  Sterimol/L: 15.9948 
 
 Surface and Volume Properties
  Accessible surface: 533.74  Positive charged surface: 317.467  Negative charged surface: 210.343  Volume: 285.375
  Hydrophobic surface: 387.788  Hydrophilic surface: 145.952
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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


MMs00846878
CHEMDIV-ZINC00257709