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MMsINC code: MMs01962513

Type: Ionized
Formula: C₁₇H₁₈N₃O₅-

SMILES:

O=C1N(CCC(=O)N2CCC(CC2)C(=O)[O-])C(=O)Nc2c1cccc2

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=5.86768 kcal/mol

Physical Properties
Molecular Weight: 344.347 g/mol	logS: -2.34556	SlogP: 0.0529	Reactive groups: 0

Topological Properties
Globularity: 0.0810264	Sterimol/B1: 2.7578	Sterimol/B2: 2.86471	Sterimol/B3: 4.88912
Sterimol/B4: 5.59546	Sterimol/L: 18.085

Surface and Volume Properties
Accessible surface: 580.095	Positive charged surface: 355.219	Negative charged surface: 224.876	Volume: 306.375
Hydrophobic surface: 366.382	Hydrophilic surface: 213.713

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 2	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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Parent related molecule:

MMs01962512
IBS-ZINC06662155