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MMsINC code: MMs00330584

Type: Neutral
Formula: C₁₈H₁₇N₃O₃

SMILES:

OC(=O)CCC(=O)Nc1ccc(cc1)-c1[nH]c2c(n1)cc(cc2)C

InChI:

InChI=1/C18H17N3O3/c1-11-2-7-14-15(10-11)21-18(20-14)12-3-5-13(6-4-12)19-16(22)8-9-17(23)24/h2-7,10H,8-9H2,1H3,(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)=50.5699 kcal/mol

Physical Properties
Molecular Weight: 323.352 g/mol	logS: -4.92593	SlogP: 3.34162	Reactive groups: 0

Topological Properties
Globularity: 0.00826989	Sterimol/B1: 2.31593	Sterimol/B2: 2.72267	Sterimol/B3: 2.95116
Sterimol/B4: 6.25327	Sterimol/L: 21.0393

Surface and Volume Properties
Accessible surface: 595.367	Positive charged surface: 360.425	Negative charged surface: 234.942	Volume: 304.875
Hydrophobic surface: 418.906	Hydrophilic surface: 176.461

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

MMs00330585
ASINEX-ZINC04385915