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AURORAFEINCHEMIE-ZINC05244621

 MMsINC code: MMs00473086
Type: Ionized
Formula: C19H23ClN3O4-
SMILES:   Clc1cc2cc(n(c2cc1)C)C(=O)NC(CC(C)C)C(=O)NCCC(=O)[O-]
InChI:   InChI=1/C19H24ClN3O4/c1-11(2)8-14(18(26)21-7-6-17(24)25)22-19(27)16-10-12-9-13(20)4-5-15(12)23(16)3/h4-5,9-11,14H,6-8H2,1-3H3,(H,21,26)(H,22,27)(H,24,25)/p-1/t14-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=22.1721 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 392.863 g/mol  logS: -4.47233  SlogP: 1.5916  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0524626  Sterimol/B1: 2.24507  Sterimol/B2: 3.25452  Sterimol/B3: 4.87897
  Sterimol/B4: 10.2161  Sterimol/L: 17.5109 
 
 Surface and Volume Properties
  Accessible surface: 658.04  Positive charged surface: 356.906  Negative charged surface: 295.856  Volume: 366
  Hydrophobic surface: 461.464  Hydrophilic surface: 196.576
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  Acid groups: 2  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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Parent related molecule:


MMs00473085
AURORAFEINCHEMIE-ZINC05244621