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MMsINC code: MMs01804704

Type: Ionized
Formula: C₂₂H₁₇ClN₃O₂-

SMILES:

Clc1ccc(cc1)Cn1c2c(nc1CNc1ccc(cc1)C(=O)[O-])cccc2

InChI:

InChI=1/C22H18ClN3O2/c23-17-9-5-15(6-10-17)14-26-20-4-2-1-3-19(20)25-21(26)13-24-18-11-7-16(8-12-18)22(27)28/h1-12,24H,13-14H2,(H,27,28)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=72.6508 kcal/mol

Physical Properties
Molecular Weight: 390.85 g/mol	logS: -5.82681	SlogP: 4.2464	Reactive groups: 0

Topological Properties
Globularity: 0.100356	Sterimol/B1: 2.77759	Sterimol/B2: 3.65112	Sterimol/B3: 3.72134
Sterimol/B4: 9.04886	Sterimol/L: 17.2345

Surface and Volume Properties
Accessible surface: 625.096	Positive charged surface: 298.968	Negative charged surface: 326.128	Volume: 363.875
Hydrophobic surface: 481.972	Hydrophilic surface: 143.124

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	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:

MMs01804703
IBS-ZINC02213233