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IBS-ZINC00529148

 MMsINC code: MMs01747149
Type: Neutral
Formula: C20H19N3O3
SMILES:   O1CCCC1CNC(=O)c1ccc(cc1)-c1oc(nn1)-c1ccccc1
InChI:   InChI=1/C20H19N3O3/c24-18(21-13-17-7-4-12-25-17)14-8-10-16(11-9-14)20-23-22-19(26-20)15-5-2-1-3-6-15/h1-3,5-6,8-11,17H,4,7,12-13H2,(H,21,24)/t17-/m1/s1

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Potential Energy
Epot(MMFF94)=85.4095 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 349.39 g/mol  logS: -6.87872  SlogP: 3.3124  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.010778  Sterimol/B1: 2.92758  Sterimol/B2: 3.0607  Sterimol/B3: 3.37223
  Sterimol/B4: 7.27966  Sterimol/L: 20.944 
 
 Surface and Volume Properties
  Accessible surface: 642.134  Positive charged surface: 389.746  Negative charged surface: 252.388  Volume: 334.5
  Hydrophobic surface: 525.679  Hydrophilic surface: 116.455
 
 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.