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MMsINC code: MMs01808955

Type: Ionized
Formula: C₁₉H₂₂N₃O₄-

SMILES:

O=C1N(C=Nc2c1cccc2)CC1CCC(CC1)C(=O)NCCC(=O)[O-]

InChI:

InChI=1/C19H23N3O4/c23-17(24)9-10-20-18(25)14-7-5-13(6-8-14)11-22-12-21-16-4-2-1-3-15(16)19(22)26/h1-4,12-14H,5-11H2,(H,20,25)(H,23,24)/p-1/t13-,14+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=16.5666 kcal/mol

Physical Properties
Molecular Weight: 356.402 g/mol	logS: -3.08125	SlogP: 0.8648	Reactive groups: 0

Topological Properties
Globularity: 0.0657878	Sterimol/B1: 2.67629	Sterimol/B2: 3.56018	Sterimol/B3: 3.77322
Sterimol/B4: 8.12786	Sterimol/L: 17.8825

Surface and Volume Properties
Accessible surface: 614.383	Positive charged surface: 387.887	Negative charged surface: 226.497	Volume: 338.625
Hydrophobic surface: 422.989	Hydrophilic surface: 191.394

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:

MMs01808954
IBS-ZINC02227207