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MMsINC code: MMs01793079

Type: Neutral
Formula: C₁₇H₁₉N₃O₄

SMILES:

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

InChI:

InChI=1/C17H19N3O4/c21-15(20-10-3-7-14(20)17(23)24)8-4-9-19-11-18-13-6-2-1-5-12(13)16(19)22/h1-2,5-6,11,14H,3-4,7-10H2,(H,23,24)/t14-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=47.3823 kcal/mol

Physical Properties
Molecular Weight: 329.356 g/mol	logS: -2.68023	SlogP: 1.658	Reactive groups: 0

Topological Properties
Globularity: 0.0599848	Sterimol/B1: 2.28809	Sterimol/B2: 3.40686	Sterimol/B3: 5.31217
Sterimol/B4: 5.51285	Sterimol/L: 17.6988

Surface and Volume Properties
Accessible surface: 579.289	Positive charged surface: 386.49	Negative charged surface: 192.799	Volume: 306
Hydrophobic surface: 407.798	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

MMs01793080
IBS-ZINC02131708