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MMsINC code: MMs01806785

Type: Neutral
Formula: C₁₉H₂₂N₆O₃

SMILES:

O=C1N(C)C(=O)N(c2nc(n(c12)CC(=O)N)CN1CCc2c(C1)cccc2)C

InChI:

InChI=1/C19H22N6O3/c1-22-17-16(18(27)23(2)19(22)28)25(10-14(20)26)15(21-17)11-24-8-7-12-5-3-4-6-13(12)9-24/h3-6H,7-11H2,1-2H3,(H2,20,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=26.9955 kcal/mol

Physical Properties
Molecular Weight: 382.424 g/mol	logS: -2.62193	SlogP: 1.36767	Reactive groups: 0

Topological Properties
Globularity: 0.149187	Sterimol/B1: 2.08145	Sterimol/B2: 3.37822	Sterimol/B3: 4.966
Sterimol/B4: 9.19953	Sterimol/L: 15.6509

Surface and Volume Properties
Accessible surface: 611.55	Positive charged surface: 457.644	Negative charged surface: 153.906	Volume: 350.25
Hydrophobic surface: 441.617	Hydrophilic surface: 169.933

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 5	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

MMs01806786
IBS-ZINC02219736