MMsINC Database Search


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MMsINC code: MMs01229482

Type: Neutral
Formula: C₁₉H₁₉N₃O₂

SMILES:

O=C1N(C=Nc2c1cccc2)CC(=O)Nc1c(cc(cc1C)C)C

InChI:

InChI=1/C19H19N3O2/c1-12-8-13(2)18(14(3)9-12)21-17(23)10-22-11-20-16-7-5-4-6-15(16)19(22)24/h4-9,11H,10H2,1-3H3,(H,21,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=84.6325 kcal/mol

Physical Properties
Molecular Weight: 321.38 g/mol	logS: -4.77303	SlogP: 3.36616	Reactive groups: 0

Topological Properties
Globularity: 0.114313	Sterimol/B1: 2.52172	Sterimol/B2: 3.24555	Sterimol/B3: 5.81951
Sterimol/B4: 5.9293	Sterimol/L: 17.0119

Surface and Volume Properties
Accessible surface: 580.841	Positive charged surface: 357.274	Negative charged surface: 223.567	Volume: 314.375
Hydrophobic surface: 487.581	Hydrophilic surface: 93.26

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 0

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: no related molecules available.