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ASINEX-ZINC04986481

 MMsINC code: MMs00423226
Type: Neutral
Formula: C19H20ClN3O3
SMILES:   Clc1ncc(cc1)C(=O)N(CC(=O)NCC1OCCC1)c1ccccc1
InChI:   InChI=1/C19H20ClN3O3/c20-17-9-8-14(11-21-17)19(25)23(15-5-2-1-3-6-15)13-18(24)22-12-16-7-4-10-26-16/h1-3,5-6,8-9,11,16H,4,7,10,12-13H2,(H,22,24)/t16-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=170.336 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 373.84 g/mol  logS: -3.90388  SlogP: 2.677  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0587165  Sterimol/B1: 2.53684  Sterimol/B2: 3.28483  Sterimol/B3: 3.36777
  Sterimol/B4: 12.7639  Sterimol/L: 14.806 
 
 Surface and Volume Properties
  Accessible surface: 632.943  Positive charged surface: 367.501  Negative charged surface: 265.442  Volume: 339.375
  Hydrophobic surface: 538.214  Hydrophilic surface: 94.729
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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.