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IBS-ZINC02442346

 MMsINC code: MMs01865935
Type: Neutral
Formula: C18H17N3O3
SMILES:   O(C)c1ccc(cc1)CNC(=O)c1n[nH]c(c1)-c1ccccc1O
InChI:   InChI=1/C18H17N3O3/c1-24-13-8-6-12(7-9-13)11-19-18(23)16-10-15(20-21-16)14-4-2-3-5-17(14)22/h2-10,22H,11H2,1H3,(H,19,23)(H,20,21)

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Potential Energy
Epot(MMFF94)=77.9175 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 323.352 g/mol  logS: -3.97148  SlogP: 2.9873  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0400531  Sterimol/B1: 2.25426  Sterimol/B2: 2.77492  Sterimol/B3: 5.03521
  Sterimol/B4: 5.92687  Sterimol/L: 20.1199 
 
 Surface and Volume Properties
  Accessible surface: 597.067  Positive charged surface: 374.762  Negative charged surface: 222.305  Volume: 307.125
  Hydrophobic surface: 440.256  Hydrophilic surface: 156.811
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 5  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.