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IBS-ZINC02238652

 MMsINC code: MMs01812586
Type: Neutral
Formula: C21H21N3O3
SMILES:   O1CCCC1CNC(=O)c1ccccc1-c1onc(n1)-c1cc(ccc1)C
InChI:   InChI=1/C21H21N3O3/c1-14-6-4-7-15(12-14)19-23-21(27-24-19)18-10-3-2-9-17(18)20(25)22-13-16-8-5-11-26-16/h2-4,6-7,9-10,12,16H,5,8,11,13H2,1H3,(H,22,25)/t16-/m0/s1

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Potential Energy
Epot(MMFF94)=104.102 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: 0.0431337  Sterimol/B1: 2.11118  Sterimol/B2: 2.55747  Sterimol/B3: 4.85383
  Sterimol/B4: 10.3369  Sterimol/L: 17.806 
 
 Surface and Volume Properties
  Accessible surface: 657.109  Positive charged surface: 420.743  Negative charged surface: 236.365  Volume: 349
  Hydrophobic surface: 580.396  Hydrophilic surface: 76.713
 
 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.