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IBS-ZINC02203201

 MMsINC code: MMs01801431
Type: Neutral
Formula: C19H23N3O4
SMILES:   O=C1N(C=Nc2c1cccc2)C(C(=O)NCC1CCC(CC1)C(O)=O)C
InChI:   InChI=1/C19H23N3O4/c1-12(22-11-21-16-5-3-2-4-15(16)18(22)24)17(23)20-10-13-6-8-14(9-7-13)19(25)26/h2-5,11-14H,6-10H2,1H3,(H,20,23)(H,25,26)/t12-,13-,14-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=44.1801 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 357.41 g/mol  logS: -3.26609  SlogP: 2.1979  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0467438  Sterimol/B1: 2.2392  Sterimol/B2: 3.8517  Sterimol/B3: 4.01357
  Sterimol/B4: 6.45769  Sterimol/L: 20.245 
 
 Surface and Volume Properties
  Accessible surface: 615.323  Positive charged surface: 400.39  Negative charged surface: 214.933  Volume: 337.5
  Hydrophobic surface: 415.007  Hydrophilic surface: 200.316
 
 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


MMs01801432
IBS-ZINC02203201