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IBS-ZINC02223556

 MMsINC code: MMs01807817
Type: Neutral
Formula: C18H17N3O2
SMILES:   Oc1ccccc1-c1[nH]nc(c1)C(=O)Nc1cc(C)c(cc1)C
InChI:   InChI=1/C18H17N3O2/c1-11-7-8-13(9-12(11)2)19-18(23)16-10-15(20-21-16)14-5-3-4-6-17(14)22/h3-10,22H,1-2H3,(H,19,23)(H,20,21)

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Potential Energy
Epot(MMFF94)=94.5426 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 307.353 g/mol  logS: -4.9249  SlogP: 3.65144  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0106219  Sterimol/B1: 2.53028  Sterimol/B2: 3.03729  Sterimol/B3: 4.39601
  Sterimol/B4: 4.42384  Sterimol/L: 18.6707 
 
 Surface and Volume Properties
  Accessible surface: 570.206  Positive charged surface: 329.305  Negative charged surface: 240.901  Volume: 294.625
  Hydrophobic surface: 432.143  Hydrophilic surface: 138.063
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 4  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: no related molecules available.