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MMsINC code: MMs01957529

Type: Neutral
Formula: C₁₇H₁₉N₃O₅

SMILES:

O=C1N(CCCC(=O)N2CCCC2C(O)=O)C(=O)Nc2c1cccc2

InChI:

InChI=1/C17H19N3O5/c21-14(19-9-3-7-13(19)16(23)24)8-4-10-20-15(22)11-5-1-2-6-12(11)18-17(20)25/h1-2,5-6,13H,3-4,7-10H2,(H,18,25)(H,23,24)/t13-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=33.5028 kcal/mol

Physical Properties
Molecular Weight: 345.355 g/mol	logS: -2.5304	SlogP: 1.5301	Reactive groups: 0

Topological Properties
Globularity: 0.0516427	Sterimol/B1: 2.99637	Sterimol/B2: 3.6132	Sterimol/B3: 3.9753
Sterimol/B4: 5.89601	Sterimol/L: 17.8215

Surface and Volume Properties
Accessible surface: 583.931	Positive charged surface: 378.859	Negative charged surface: 205.072	Volume: 310.625
Hydrophobic surface: 385.698	Hydrophilic surface: 198.233

Pharmacophoric Properties
Hydrogen bond donors: 3	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

MMs01957530
IBS-ZINC06623674