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IBS-ZINC04899246

 MMsINC code: MMs01906472
Type: Neutral
Formula: C21H25ClN4O2
SMILES:   Clc1ccccc1CN1CCN(CC1)CC(=O)N\N=C(\C)/c1cc(O)ccc1
InChI:   InChI=1/C21H25ClN4O2/c1-16(17-6-4-7-19(27)13-17)23-24-21(28)15-26-11-9-25(10-12-26)14-18-5-2-3-8-20(18)22/h2-8,13,27H,9-12,14-15H2,1H3,(H,24,28)/b23-16+

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Potential Energy
Epot(MMFF94)=145.401 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 400.91 g/mol  logS: -4.16127  SlogP: 2.97  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0453425  Sterimol/B1: 2.94872  Sterimol/B2: 3.08182  Sterimol/B3: 4.92297
  Sterimol/B4: 7.54705  Sterimol/L: 19.6617 
 
 Surface and Volume Properties
  Accessible surface: 690.956  Positive charged surface: 441.194  Negative charged surface: 249.762  Volume: 385.5
  Hydrophobic surface: 577.561  Hydrophilic surface: 113.395
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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


MMs01906473
IBS-ZINC04899246