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BACHEM-ZINC02506610

 MMsINC code: MMs00483215
Type: Ionized
Formula: C21H22N3O4+
SMILES:   O(Cc1ccccc1)C(=O)C(NC(OCc1ccccc1)=O)Cc1[nH+]c[nH]c1
InChI:   InChI=1/C21H21N3O4/c25-20(27-13-16-7-3-1-4-8-16)19(11-18-12-22-15-23-18)24-21(26)28-14-17-9-5-2-6-10-17/h1-10,12,15,19H,11,13-14H2,(H,22,23)(H,24,26)/p+1/t19-/m0/s1

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Potential Energy
Epot(MMFF94)=36.7553 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 380.424 g/mol  logS: -4.34602  SlogP: 2.94247  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0625253  Sterimol/B1: 3.39624  Sterimol/B2: 4.09358  Sterimol/B3: 4.17022
  Sterimol/B4: 7.29869  Sterimol/L: 19.9383 
 
 Surface and Volume Properties
  Accessible surface: 698.12  Positive charged surface: 471.534  Negative charged surface: 226.585  Volume: 368.75
  Hydrophobic surface: 521.307  Hydrophilic surface: 176.813
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 2
  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:


MMs00483214
BACHEM-ZINC02506610