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PUBCHEM-ZINC02796299

 MMsINC code: MMs02928983
Type: Neutral
Formula: C19H20ClN3O3
SMILES:   Clc1ccc(OCc2oc(cc2)C(=O)N(Cc2n(ncc2)C)C)cc1C
InChI:   InChI=1/C19H20ClN3O3/c1-13-10-15(4-6-17(13)20)25-12-16-5-7-18(26-16)19(24)22(2)11-14-8-9-21-23(14)3/h4-10H,11-12H2,1-3H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=78.1819 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 373.84 g/mol  logS: -4.29342  SlogP: 4.71812  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0668241  Sterimol/B1: 2.16067  Sterimol/B2: 4.2455  Sterimol/B3: 5.3049
  Sterimol/B4: 5.83186  Sterimol/L: 18.978 
 
 Surface and Volume Properties
  Accessible surface: 647.522  Positive charged surface: 410.664  Negative charged surface: 236.858  Volume: 348
  Hydrophobic surface: 579.817  Hydrophilic surface: 67.705
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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.