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NCID-ZINC01661605

 MMsINC code: MMs02298649
Type: Neutral
Formula: C19H18N2O3
SMILES:   Oc1cc(ccc1)C1NC(Cc2c1[nH]c1c2cccc1)C(OC)=O
InChI:   InChI=1/C19H18N2O3/c1-24-19(23)16-10-14-13-7-2-3-8-15(13)20-18(14)17(21-16)11-5-4-6-12(22)9-11/h2-9,16-17,20-22H,10H2,1H3/t16-,17+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=87.828 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 322.364 g/mol  logS: -3.56619  SlogP: 2.74567  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.264898  Sterimol/B1: 2.16338  Sterimol/B2: 2.44574  Sterimol/B3: 5.88425
  Sterimol/B4: 8.99191  Sterimol/L: 13.8972 
 
 Surface and Volume Properties
  Accessible surface: 554.818  Positive charged surface: 354.905  Negative charged surface: 194.539  Volume: 306.5
  Hydrophobic surface: 442.518  Hydrophilic surface: 112.3
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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


MMs02298650
NCID-ZINC01661605