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CHEMDIV-ZINC00215781

 MMsINC code: MMs00841794
Type: Neutral
Formula: C18H16N2O2
SMILES:   OC(=O)c1cc(nc2c1cccc2)Nc1cc(cc(c1)C)C
InChI:   InChI=1/C18H16N2O2/c1-11-7-12(2)9-13(8-11)19-17-10-15(18(21)22)14-5-3-4-6-16(14)20-17/h3-10H,1-2H3,(H,19,20)(H,21,22)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=78.9402 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 292.338 g/mol  logS: -4.82224  SlogP: 4.29344  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0459282  Sterimol/B1: 2.29226  Sterimol/B2: 2.88038  Sterimol/B3: 4.37548
  Sterimol/B4: 7.62574  Sterimol/L: 14.5405 
 
 Surface and Volume Properties
  Accessible surface: 532.548  Positive charged surface: 308.177  Negative charged surface: 219.785  Volume: 285.5
  Hydrophobic surface: 408.18  Hydrophilic surface: 124.368
 
 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


MMs00841795
CHEMDIV-ZINC00215781