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IBS-ZINC02201664

 MMsINC code: MMs01800808
Type: Neutral
Formula: C21H21N3O3
SMILES:   O1CCCC1CNC(=O)c1ccccc1-c1onc(n1)-c1ccc(cc1)C
InChI:   InChI=1/C21H21N3O3/c1-14-8-10-15(11-9-14)19-23-21(27-24-19)18-7-3-2-6-17(18)20(25)22-13-16-5-4-12-26-16/h2-3,6-11,16H,4-5,12-13H2,1H3,(H,22,25)/t16-/m0/s1

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Potential Energy
Epot(MMFF94)=104.385 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 363.417 g/mol  logS: -7.35264  SlogP: 3.62082  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0395141  Sterimol/B1: 2.98378  Sterimol/B2: 2.98607  Sterimol/B3: 4.37783
  Sterimol/B4: 9.46394  Sterimol/L: 18.8209 
 
 Surface and Volume Properties
  Accessible surface: 661.28  Positive charged surface: 421.125  Negative charged surface: 240.154  Volume: 349.375
  Hydrophobic surface: 582.595  Hydrophilic surface: 78.685
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.