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ASINEX-ZINC04871016

 MMsINC code: MMs00390795
Type: Ionized
Formula: C21H23N2O4+
SMILES:   Oc1ccc(cc1)C\1N(CC[NH+](C)C)C(=O)C(=O)/C/1=C(\O)/c1ccccc1
InChI:   InChI=1/C21H22N2O4/c1-22(2)12-13-23-18(14-8-10-16(24)11-9-14)17(20(26)21(23)27)19(25)15-6-4-3-5-7-15/h3-11,18,24-25H,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)=76.8975 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 367.425 g/mol  logS: -3.37415  SlogP: 1.0539  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0968573  Sterimol/B1: 2.71007  Sterimol/B2: 4.46114  Sterimol/B3: 4.90066
  Sterimol/B4: 6.9538  Sterimol/L: 16.9327 
 
 Surface and Volume Properties
  Accessible surface: 623.212  Positive charged surface: 426.06  Negative charged surface: 197.152  Volume: 359.75
  Hydrophobic surface: 417.311  Hydrophilic surface: 205.901
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  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:


MMs00390790
ASINEX-ZINC04871016