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AURORAFEINCHEMIE-ZINC02338641

 MMsINC code: MMs00452622
Type: Neutral
Formula: C19H23N3O4
SMILES:   O=C1N(C=Nc2c1cccc2)CC1CCC(CC1)C(=O)NC(C(O)=O)C
InChI:   InChI=1/C19H23N3O4/c1-12(19(25)26)21-17(23)14-8-6-13(7-9-14)10-22-11-20-16-5-3-2-4-15(16)18(22)24/h2-5,11-14H,6-10H2,1H3,(H,21,23)(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)=46.3467 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: 0.0626292  Sterimol/B1: 3.73976  Sterimol/B2: 4.04347  Sterimol/B3: 5.08941
  Sterimol/B4: 5.17094  Sterimol/L: 17.8449 
 
 Surface and Volume Properties
  Accessible surface: 612.464  Positive charged surface: 402.126  Negative charged surface: 210.338  Volume: 336.375
  Hydrophobic surface: 409.638  Hydrophilic surface: 202.826
 
 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


MMs00452623
AURORAFEINCHEMIE-ZINC02338641