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NCID-ZINC01601405

 MMsINC code: MMs02254321
Type: Neutral
Formula: C17H15NO2
SMILES:   OC(=O)c1cc(\N=C\c2cc3CCCc3cc2)ccc1
InChI:   InChI=1/C17H15NO2/c19-17(20)15-5-2-6-16(10-15)18-11-12-7-8-13-3-1-4-14(13)9-12/h2,5-11H,1,3-4H2,(H,19,20)/b18-11+

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Potential Energy
Epot(MMFF94)=56.3696 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 265.312 g/mol  logS: -4.64004  SlogP: 3.62404  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0292579  Sterimol/B1: 2.23357  Sterimol/B2: 2.4911  Sterimol/B3: 3.8199
  Sterimol/B4: 5.98142  Sterimol/L: 17.3745 
 
 Surface and Volume Properties
  Accessible surface: 519.136  Positive charged surface: 321.523  Negative charged surface: 197.613  Volume: 262.5
  Hydrophobic surface: 407.818  Hydrophilic surface: 111.318
 
 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


MMs02254322
NCID-ZINC01601405