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ASINEX-ZINC04870686

 MMsINC code: MMs00390640
Type: Ionized
Formula: C21H22ClN2O3+
SMILES:   Clc1ccc(cc1)C\1N(CC[NH+](C)C)C(=O)C(=O)/C/1=C(/O)\c1ccccc1
InChI:   InChI=1/C21H21ClN2O3/c1-23(2)12-13-24-18(14-8-10-16(22)11-9-14)17(20(26)21(24)27)19(25)15-6-4-3-5-7-15/h3-11,18,25H,12-13H2,1-2H3/p+1/b19-17-/t18-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=82.5784 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 385.871 g/mol  logS: -4.47039  SlogP: 2.0017  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.150426  Sterimol/B1: 4.17625  Sterimol/B2: 4.6686  Sterimol/B3: 5.59484
  Sterimol/B4: 6.78325  Sterimol/L: 14.8772 
 
 Surface and Volume Properties
  Accessible surface: 618.085  Positive charged surface: 388.79  Negative charged surface: 229.295  Volume: 368.375
  Hydrophobic surface: 446.032  Hydrophilic surface: 172.053
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 1
  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:


MMs00390633
ASINEX-ZINC04870686