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ANALYTICONDISCOVERY-ZINC04236410

 MMsINC code: MMs00032237
Type: Neutral
Formula: C19H23N3O5
SMILES:   O=C1Nc2c(cccc2)C(=O)N2C1CN(CC2)C(=O)CC(CC(O)=O)(C)C
InChI:   InChI=1/C19H23N3O5/c1-19(2,10-16(24)25)9-15(23)21-7-8-22-14(11-21)17(26)20-13-6-4-3-5-12(13)18(22)27/h3-6,14H,7-11H2,1-2H3,(H,20,26)(H,24,25)/t14-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=141.573 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 373.409 g/mol  logS: -2.98326  SlogP: 1.1827  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0483699  Sterimol/B1: 2.50083  Sterimol/B2: 2.75226  Sterimol/B3: 4.55604
  Sterimol/B4: 5.68839  Sterimol/L: 19.093 
 
 Surface and Volume Properties
  Accessible surface: 591.015  Positive charged surface: 385.711  Negative charged surface: 205.303  Volume: 340.25
  Hydrophobic surface: 376.171  Hydrophilic surface: 214.844
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  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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Ions/Tautomers related molecules


MMs00032238
ANALYTICONDISCOVERY-ZINC04236410