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MMsINC code: MMs01791968

Type: Neutral
Formula: C₁₉H₂₃N₃O₄

SMILES:

O=C1N(C=Nc2c1cccc2)CCCCCC(=O)N1CCCC1C(O)=O

InChI:

InChI=1/C19H23N3O4/c23-17(22-12-6-9-16(22)19(25)26)10-2-1-5-11-21-13-20-15-8-4-3-7-14(15)18(21)24/h3-4,7-8,13,16H,1-2,5-6,9-12H2,(H,25,26)/t16-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=48.0202 kcal/mol

Physical Properties
Molecular Weight: 357.41 g/mol	logS: -3.08377	SlogP: 2.4382	Reactive groups: 0

Topological Properties
Globularity: 0.0441241	Sterimol/B1: 2.35329	Sterimol/B2: 3.84187	Sterimol/B3: 4.93361
Sterimol/B4: 5.80425	Sterimol/L: 20.1209

Surface and Volume Properties
Accessible surface: 642.93	Positive charged surface: 442.722	Negative charged surface: 200.208	Volume: 339.875
Hydrophobic surface: 471.439	Hydrophilic surface: 171.491

Pharmacophoric Properties
Hydrogen bond donors: 2	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

MMs01791969
IBS-ZINC02128292