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NCID-ZINC01661604

 MMsINC code: MMs02298647
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-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=80.3756 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: 0.11593  Sterimol/B1: 2.51681  Sterimol/B2: 3.31634  Sterimol/B3: 4.49309
  Sterimol/B4: 10.2893  Sterimol/L: 14.6484 
 
 Surface and Volume Properties
  Accessible surface: 569.706  Positive charged surface: 364.51  Negative charged surface: 199.236  Volume: 305.75
  Hydrophobic surface: 456.417  Hydrophilic surface: 113.289
 
 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


MMs02298648
NCID-ZINC01661604