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ASINEX-ZINC01379863

 MMsINC code: MMs00252396
Type: Neutral
Formula: C17H18ClN3O3
SMILES:   Clc1ccc(NC(=O)N2CCCC2C(=O)NCc2occc2)cc1
InChI:   InChI=1/C17H18ClN3O3/c18-12-5-7-13(8-6-12)20-17(23)21-9-1-4-15(21)16(22)19-11-14-3-2-10-24-14/h2-3,5-8,10,15H,1,4,9,11H2,(H,19,22)(H,20,23)/t15-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=65.1824 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 347.802 g/mol  logS: -4.30091  SlogP: 3.5121  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0495124  Sterimol/B1: 3.06191  Sterimol/B2: 3.32543  Sterimol/B3: 4.4866
  Sterimol/B4: 7.70904  Sterimol/L: 17.8028 
 
 Surface and Volume Properties
  Accessible surface: 610.226  Positive charged surface: 341.72  Negative charged surface: 268.505  Volume: 316.125
  Hydrophobic surface: 533.741  Hydrophilic surface: 76.485
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  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.