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ASINEX-ZINC01379862

 MMsINC code: MMs00252395
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-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=52.443 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: 0.0552668  Sterimol/B1: 2.64601  Sterimol/B2: 3.65579  Sterimol/B3: 4.04422
  Sterimol/B4: 8.55947  Sterimol/L: 17.889 
 
 Surface and Volume Properties
  Accessible surface: 617.811  Positive charged surface: 336.765  Negative charged surface: 281.046  Volume: 313.875
  Hydrophobic surface: 535.859  Hydrophilic surface: 81.952
 
 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.