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MMsINC code: MMs02166944

Type: Ionized
Formula: C₁₉H₁₈N₃O₄-

SMILES:

O=C1NCCN1CCNC(=O)c1ccccc1-c1ccccc1C(=O)[O-]

InChI:

InChI=1/C19H19N3O4/c23-17(20-9-11-22-12-10-21-19(22)26)15-7-3-1-5-13(15)14-6-2-4-8-16(14)18(24)25/h1-8H,9-12H2,(H,20,23)(H,21,26)(H,24,25)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=38.3553 kcal/mol

Physical Properties
Molecular Weight: 352.37 g/mol	logS: -4.24388	SlogP: 0.4721	Reactive groups: 0

Topological Properties
Globularity: 0.127593	Sterimol/B1: 3.37745	Sterimol/B2: 4.14333	Sterimol/B3: 4.93267
Sterimol/B4: 8.85505	Sterimol/L: 14.8725

Surface and Volume Properties
Accessible surface: 595.226	Positive charged surface: 362.663	Negative charged surface: 232.312	Volume: 328.125
Hydrophobic surface: 430.205	Hydrophilic surface: 165.021

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	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:

MMs02166943
MAYBRIDGE-ZINC04324842