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IBS-ZINC05343576

 MMsINC code: MMs01940691
Type: Neutral
Formula: C20H21N3O3
SMILES:   O(C)c1ccc(cc1)CNC(=O)c1[nH]nc(c1)-c1cc(C)c(cc1O)C
InChI:   InChI=1/C20H21N3O3/c1-12-8-16(19(24)9-13(12)2)17-10-18(23-22-17)20(25)21-11-14-4-6-15(26-3)7-5-14/h4-10,24H,11H2,1-3H3,(H,21,25)(H,22,23)

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Potential Energy
Epot(MMFF94)=78.9217 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 351.406 g/mol  logS: -4.91932  SlogP: 3.60414  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0232285  Sterimol/B1: 2.13322  Sterimol/B2: 3.69437  Sterimol/B3: 3.79425
  Sterimol/B4: 7.10675  Sterimol/L: 20.9132 
 
 Surface and Volume Properties
  Accessible surface: 638.759  Positive charged surface: 411.813  Negative charged surface: 226.946  Volume: 340.75
  Hydrophobic surface: 482.725  Hydrophilic surface: 156.034
 
 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.