MMsINC Database Search


	Search \| Help \| MolPaint \| Roadmap \| Credits \| Feedback

MMsINC code: MMs02181091

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-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=71.6073 kcal/mol

Physical Properties
Molecular Weight: 323.396 g/mol	logS: -2.72399	SlogP: 3.1619	Reactive groups: 0

Topological Properties
Globularity: 0.141004	Sterimol/B1: 2.52261	Sterimol/B2: 4.11981	Sterimol/B3: 4.8846
Sterimol/B4: 7.92541	Sterimol/L: 15.9009

Surface and Volume Properties
Accessible surface: 582.403	Positive charged surface: 392.585	Negative charged surface: 189.818	Volume: 320.625
Hydrophobic surface: 462.86	Hydrophilic surface: 119.543

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

search links for this molecule:

Ions/Tautomers related molecules

MMs02181092
MDPI-ZINC03847573