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MMsINC code: MMs01808954

Type: Neutral
Formula: C₁₉H₂₃N₃O₄

SMILES:

O=C1N(C=Nc2c1cccc2)CC1CCC(CC1)C(=O)NCCC(O)=O

InChI:

InChI=1/C19H23N3O4/c23-17(24)9-10-20-18(25)14-7-5-13(6-8-14)11-22-12-21-16-4-2-1-3-15(16)19(22)26/h1-4,12-14H,5-11H2,(H,20,25)(H,23,24)/t13-,14+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=37.0132 kcal/mol

Physical Properties
Molecular Weight: 357.41 g/mol	logS: -2.8208	SlogP: 2.1995	Reactive groups: 0

Topological Properties
Globularity: 0.0771243	Sterimol/B1: 2.55453	Sterimol/B2: 3.54111	Sterimol/B3: 3.87794
Sterimol/B4: 8.51917	Sterimol/L: 16.5482

Surface and Volume Properties
Accessible surface: 609.005	Positive charged surface: 409.756	Negative charged surface: 199.248	Volume: 335.625
Hydrophobic surface: 426.102	Hydrophilic surface: 182.903

Pharmacophoric Properties
Hydrogen bond donors: 3	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

MMs01808955
IBS-ZINC02227207