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MDPI-ZINC03847572

 MMsINC code: MMs02181089
Type: Neutral
Formula: C19H21N3O2
SMILES:   OC=1c2c(N(CC)C(=O)C=1C(NCc1cccnc1)C)cccc2
InChI:   InChI=1/C19H21N3O2/c1-3-22-16-9-5-4-8-15(16)18(23)17(19(22)24)13(2)21-12-14-7-6-10-20-11-14/h4-11,13,21,23H,3,12H2,1-2H3/t13-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=68.2439 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 323.396 g/mol  logS: -2.72399  SlogP: 3.1619  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.156379  Sterimol/B1: 2.49796  Sterimol/B2: 4.35746  Sterimol/B3: 4.67806
  Sterimol/B4: 7.98518  Sterimol/L: 15.9557 
 
 Surface and Volume Properties
  Accessible surface: 583.334  Positive charged surface: 392.918  Negative charged surface: 190.416  Volume: 319.75
  Hydrophobic surface: 467.795  Hydrophilic surface: 115.539
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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


MMs02181090
MDPI-ZINC03847572