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BACHEM-ZINC02517180

 MMsINC code: MMs00483359
Type: Ionized
Formula: C21H22N3O4+
SMILES:   O1c2c(ccc(NC(=O)C(NC(=O)C[NH3+])Cc3ccccc3)c2)C(=CC1=O)C
InChI:   InChI=1/C21H21N3O4/c1-13-9-20(26)28-18-11-15(7-8-16(13)18)23-21(27)17(24-19(25)12-22)10-14-5-3-2-4-6-14/h2-9,11,17H,10,12,22H2,1H3,(H,23,27)(H,24,25)/p+1/t17-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=87.4483 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 380.424 g/mol  logS: -4.9724  SlogP: 0.91677  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.034747  Sterimol/B1: 2.96162  Sterimol/B2: 3.18279  Sterimol/B3: 3.37223
  Sterimol/B4: 7.89846  Sterimol/L: 18.5283 
 
 Surface and Volume Properties
  Accessible surface: 656.09  Positive charged surface: 414.014  Negative charged surface: 242.076  Volume: 364.75
  Hydrophobic surface: 461.415  Hydrophilic surface: 194.675
 
 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:


MMs00483358
BACHEM-ZINC02517180