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CHEMDIV-ZINC05343808

 MMsINC code: MMs00995817
Type: Neutral
Formula: C22H20ClN3O3
SMILES:   Clc1ccc(cc1)C1N(CC2OCCC2)C(=O)c2[nH]nc(c12)-c1ccccc1O
InChI:   InChI=1/C22H20ClN3O3/c23-14-9-7-13(8-10-14)21-18-19(16-5-1-2-6-17(16)27)24-25-20(18)22(28)26(21)12-15-4-3-11-29-15/h1-2,5-10,15,21,27H,3-4,11-12H2,(H,24,25)/t15-,21+/m1/s1

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Potential Energy
Epot(MMFF94)=112.771 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 409.873 g/mol  logS: -5.36682  SlogP: 4.2554  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.147817  Sterimol/B1: 2.45681  Sterimol/B2: 5.64698  Sterimol/B3: 6.14283
  Sterimol/B4: 6.19764  Sterimol/L: 15.8612 
 
 Surface and Volume Properties
  Accessible surface: 619.835  Positive charged surface: 373.904  Negative charged surface: 245.932  Volume: 370.25
  Hydrophobic surface: 480.047  Hydrophilic surface: 139.788
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.