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MMsINC code: MMs01963570

Type: Ionized
Formula: C₁₈H₂₀N₃O₅-

SMILES:

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

InChI:

InChI=1/C18H21N3O5/c22-15(20-10-7-12(8-11-20)17(24)25)6-3-9-21-16(23)13-4-1-2-5-14(13)19-18(21)26/h1-2,4-5,12H,3,6-11H2,(H,19,26)(H,24,25)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=10.2042 kcal/mol

Physical Properties
Molecular Weight: 358.374 g/mol	logS: -2.54733	SlogP: 0.443	Reactive groups: 0

Topological Properties
Globularity: 0.0539707	Sterimol/B1: 2.52388	Sterimol/B2: 3.83229	Sterimol/B3: 3.87113
Sterimol/B4: 6.68723	Sterimol/L: 18.4977

Surface and Volume Properties
Accessible surface: 602.487	Positive charged surface: 379.146	Negative charged surface: 223.341	Volume: 326.125
Hydrophobic surface: 389.836	Hydrophilic surface: 212.651

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

search links for this molecule:

Parent related molecule:

MMs01963569
IBS-ZINC06664292