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MMsINC code: MMs00195926

Type: Neutral
Formula: C₁₈H₁₇N₃O₃

SMILES:

OC(=O)CCCC(=O)Nc1ccc(cc1)-c1[nH]c2c(n1)cccc2

InChI:

InChI=1/C18H17N3O3/c22-16(6-3-7-17(23)24)19-13-10-8-12(9-11-13)18-20-14-4-1-2-5-15(14)21-18/h1-2,4-5,8-11H,3,6-7H2,(H,19,22)(H,20,21)(H,23,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=52.3789 kcal/mol

Physical Properties
Molecular Weight: 323.352 g/mol	logS: -4.65378	SlogP: 3.4233	Reactive groups: 0

Topological Properties
Globularity: 0.00984266	Sterimol/B1: 2.39001	Sterimol/B2: 3.17906	Sterimol/B3: 4.17023
Sterimol/B4: 4.88615	Sterimol/L: 21.1613

Surface and Volume Properties
Accessible surface: 599.869	Positive charged surface: 365.317	Negative charged surface: 234.551	Volume: 304.625
Hydrophobic surface: 423.333	Hydrophilic surface: 176.536

Pharmacophoric Properties
Hydrogen bond donors: 5	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

MMs00195927
ASINEX-ZINC00857572