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MMsINC code: MMs01925761

Type: Ionized
Formula: C₂₀H₁₆N₃O₃-

SMILES:

o1c2c(nc(nc2NCCCC(=O)[O-])-c2ccccc2)c2c1cccc2

InChI:

InChI=1/C20H17N3O3/c24-16(25)11-6-12-21-20-18-17(14-9-4-5-10-15(14)26-18)22-19(23-20)13-7-2-1-3-8-13/h1-5,7-10H,6,11-12H2,(H,24,25)(H,21,22,23)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=45.8486 kcal/mol

Physical Properties
Molecular Weight: 346.366 g/mol	logS: -6.68191	SlogP: 2.985	Reactive groups: 0

Topological Properties
Globularity: 0.00871523	Sterimol/B1: 2.37185	Sterimol/B2: 2.37328	Sterimol/B3: 2.56756
Sterimol/B4: 11.9657	Sterimol/L: 17.3019

Surface and Volume Properties
Accessible surface: 611.819	Positive charged surface: 341.221	Negative charged surface: 260.049	Volume: 325
Hydrophobic surface: 453.848	Hydrophilic surface: 157.971

Pharmacophoric Properties
Hydrogen bond donors: 1	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:

MMs01925760
IBS-ZINC05158479