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IBS-ZINC04934476

 MMsINC code: MMs01907784
Type: Neutral
Formula: C19H24ClN3O4
SMILES:   Clc1cc2c([nH]c(C(OC)=O)c2NC(=O)C(N2CC(OC(C2)C)C)C)cc1
InChI:   InChI=1/C19H24ClN3O4/c1-10-8-23(9-11(2)27-10)12(3)18(24)22-16-14-7-13(20)5-6-15(14)21-17(16)19(25)26-4/h5-7,10-12,21H,8-9H2,1-4H3,(H,22,24)/t10-,11-,12+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=114.494 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 393.871 g/mol  logS: -4.31681  SlogP: 3.0441  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0998251  Sterimol/B1: 3.82196  Sterimol/B2: 4.65519  Sterimol/B3: 5.07171
  Sterimol/B4: 7.49203  Sterimol/L: 15.1886 
 
 Surface and Volume Properties
  Accessible surface: 644.386  Positive charged surface: 410.288  Negative charged surface: 229.088  Volume: 361
  Hydrophobic surface: 483.87  Hydrophilic surface: 160.516
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 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


MMs01907785
IBS-ZINC04934476