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ANALYTICONDISCOVERY-ZINC04258849

 MMsINC code: MMs00033585
Type: Neutral
Formula: C19H23N3O5
SMILES:   O=C1N2C(CN(CC2)C(=O)CCCC(O)=O)C(=O)NC1Cc1ccccc1
InChI:   InChI=1/C19H23N3O5/c23-16(7-4-8-17(24)25)21-9-10-22-15(12-21)18(26)20-14(19(22)27)11-13-5-2-1-3-6-13/h1-3,5-6,14-15H,4,7-12H2,(H,20,26)(H,24,25)/t14-,15-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=110.45 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 373.409 g/mol  logS: -1.98477  SlogP: 0.02177  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0449812  Sterimol/B1: 3.12919  Sterimol/B2: 3.7753  Sterimol/B3: 4.02391
  Sterimol/B4: 5.83626  Sterimol/L: 20.7115 
 
 Surface and Volume Properties
  Accessible surface: 631.349  Positive charged surface: 408.067  Negative charged surface: 223.282  Volume: 341.75
  Hydrophobic surface: 418.056  Hydrophilic surface: 213.293
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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


MMs00033586
ANALYTICONDISCOVERY-ZINC04258849