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MMsINC code: MMs00967498

Type: Ionized
Formula: C₂₀H₁₈ClN₄O₃-

SMILES:

Clc1cc2c([nH]c(C(=O)[O-])c2CC(=O)N2CCN(CC2)c2ncccc2)cc1

InChI:

InChI=1/C20H19ClN4O3/c21-13-4-5-16-14(11-13)15(19(23-16)20(27)28)12-18(26)25-9-7-24(8-10-25)17-3-1-2-6-22-17/h1-6,11,23H,7-10,12H2,(H,27,28)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=67.0318 kcal/mol

Physical Properties
Molecular Weight: 397.842 g/mol	logS: -3.81716	SlogP: 1.47107	Reactive groups: 0

Topological Properties
Globularity: 0.0454036	Sterimol/B1: 3.2747	Sterimol/B2: 3.7372	Sterimol/B3: 4.79169
Sterimol/B4: 6.38326	Sterimol/L: 18.9489

Surface and Volume Properties
Accessible surface: 624.092	Positive charged surface: 366.583	Negative charged surface: 252.639	Volume: 357.875
Hydrophobic surface: 484.023	Hydrophilic surface: 140.069

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:

MMs00967497
CHEMDIV-ZINC04920358