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AURORAFEINCHEMIE-ZINC05305836

 MMsINC code: MMs00473612
Type: Neutral
Formula: C19H22ClN3O4
SMILES:   Clc1cc2cc(n(c2cc1)C)C(=O)NC(C(=O)N1CCC(CC1)C(O)=O)C
InChI:   InChI=1/C19H22ClN3O4/c1-11(18(25)23-7-5-12(6-8-23)19(26)27)21-17(24)16-10-13-9-14(20)3-4-15(13)22(16)2/h3-4,9-12H,5-8H2,1-2H3,(H,21,24)(H,26,27)/t11-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=43.5214 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 391.855 g/mol  logS: -3.30062  SlogP: 2.6324  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0325056  Sterimol/B1: 2.25687  Sterimol/B2: 3.54869  Sterimol/B3: 5.22362
  Sterimol/B4: 6.01013  Sterimol/L: 20.2581 
 
 Surface and Volume Properties
  Accessible surface: 640.273  Positive charged surface: 375.758  Negative charged surface: 259.34  Volume: 356.875
  Hydrophobic surface: 467.03  Hydrophilic surface: 173.243
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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


MMs00473613
AURORAFEINCHEMIE-ZINC05305836