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ANALYTICONDISCOVERY-ZINC04259163

 MMsINC code: MMs00033756
Type: Neutral
Formula: C22H24N4O5
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)/t14-,15+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=90.4604 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 424.457 g/mol  logS: -2.94487  SlogP: 1.7612  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0974704  Sterimol/B1: 3.46368  Sterimol/B2: 4.87389  Sterimol/B3: 5.23906
  Sterimol/B4: 7.96449  Sterimol/L: 16.6259 
 
 Surface and Volume Properties
  Accessible surface: 667.707  Positive charged surface: 439.197  Negative charged surface: 228.511  Volume: 382.875
  Hydrophobic surface: 462.762  Hydrophilic surface: 204.945
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 5  Acid groups: 0  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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Ions/Tautomers related molecules


MMs00033757
ANALYTICONDISCOVERY-ZINC04259163