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AURORAFEINCHEMIE-ZINC05265463

 MMsINC code: MMs00473280
Type: Neutral
Formula: C18H22ClN3O4
SMILES:   Clc1cc2cc(n(c2cc1)C)C(=O)NC(C(CC)C)C(=O)NCC(O)=O
InChI:   InChI=1/C18H22ClN3O4/c1-4-10(2)16(18(26)20-9-15(23)24)21-17(25)14-8-11-7-12(19)5-6-13(11)22(14)3/h5-8,10,16H,4,9H2,1-3H3,(H,20,26)(H,21,25)(H,23,24)/t10-,16+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=54.9231 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 379.844 g/mol  logS: -4.01651  SlogP: 2.5362  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.108799  Sterimol/B1: 2.31284  Sterimol/B2: 3.07369  Sterimol/B3: 5.69223
  Sterimol/B4: 8.45212  Sterimol/L: 18.6871 
 
 Surface and Volume Properties
  Accessible surface: 632.591  Positive charged surface: 364.114  Negative charged surface: 263.352  Volume: 346.75
  Hydrophobic surface: 424.944  Hydrophilic surface: 207.647
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 4  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


MMs00473281
AURORAFEINCHEMIE-ZINC05265463