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ANALYTICONDISCOVERY-ZINC04259163

 MMsINC code: MMs00033757
Type: Ionized
Formula: C22H23N4O5-
SMILES:   O=C1N2C(C3CC(CN(C3)C(=O)CCC(=O)[O-])C2)=CC=C1NC(=O)Nc1ccccc1
InChI:   InChI=1/C22H24N4O5/c27-19(8-9-20(28)29)25-11-14-10-15(13-25)18-7-6-17(21(30)26(18)12-14)24-22(31)23-16-4-2-1-3-5-16/h1-7,14-15H,8-13H2,(H,28,29)(H2,23,24,31)/p-1/t14-,15+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=56.5053 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 423.449 g/mol  logS: -3.20532  SlogP: 0.4265  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0913596  Sterimol/B1: 3.49093  Sterimol/B2: 5.03673  Sterimol/B3: 5.37375
  Sterimol/B4: 7.61472  Sterimol/L: 17.5607 
 
 Surface and Volume Properties
  Accessible surface: 678.462  Positive charged surface: 421.197  Negative charged surface: 257.265  Volume: 388.75
  Hydrophobic surface: 469.968  Hydrophilic surface: 208.494
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 2  Basic groups: 0
  Chiral centers: 2
 
 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:


MMs00033756
ANALYTICONDISCOVERY-ZINC04259163