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ASINEX-ZINC01379830

 MMsINC code: MMs00252365
Type: Neutral
Formula: C17H18ClN3O3
SMILES:   Clc1cc(NC(=O)N2CCCC2C(=O)NCc2occc2)ccc1
InChI:   InChI=1/C17H18ClN3O3/c18-12-4-1-5-13(10-12)20-17(23)21-8-2-7-15(21)16(22)19-11-14-6-3-9-24-14/h1,3-6,9-10,15H,2,7-8,11H2,(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)=51.0729 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: 0.0593619  Sterimol/B1: 2.5265  Sterimol/B2: 4.38845  Sterimol/B3: 4.97425
  Sterimol/B4: 7.66071  Sterimol/L: 17.2456 
 
 Surface and Volume Properties
  Accessible surface: 614.817  Positive charged surface: 338.578  Negative charged surface: 276.239  Volume: 317.75
  Hydrophobic surface: 534.482  Hydrophilic surface: 80.335
 
 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.