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ASINEX-ZINC04413447

 MMsINC code: MMs00334214
Type: Neutral
Formula: C16H18ClN3O3
SMILES:   Clc1cc(cc(OC)c1OCC(=O)N)CNCc1cccnc1
InChI:   InChI=1/C16H18ClN3O3/c1-22-14-6-12(5-13(17)16(14)23-10-15(18)21)9-20-8-11-3-2-4-19-7-11/h2-7,20H,8-10H2,1H3,(H2,18,21)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=81.0344 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 335.791 g/mol  logS: -2.74875  SlogP: 2.4303  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.064791  Sterimol/B1: 2.29354  Sterimol/B2: 3.74384  Sterimol/B3: 4.01318
  Sterimol/B4: 8.38241  Sterimol/L: 18.3446 
 
 Surface and Volume Properties
  Accessible surface: 614.218  Positive charged surface: 420.059  Negative charged surface: 194.159  Volume: 308.875
  Hydrophobic surface: 447.382  Hydrophilic surface: 166.836
 
 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


MMs00334215
ASINEX-ZINC04413447