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MMsINC code: MMs01940535

Type: Tautomer
Formula: C₂₃H₁₈ClN₃O₂

SMILES:

Clc1cc(N2C(=O)/C(/c3c(cccc3)C2=O)=C\NCc2ncccc2)c(cc1)C

InChI:

InChI=1/C23H18ClN3O2/c1-15-9-10-16(24)12-21(15)27-22(28)19-8-3-2-7-18(19)20(23(27)29)14-25-13-17-6-4-5-11-26-17/h2-12,14,25H,13H2,1H3/b20-14+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=162.135 kcal/mol

Physical Properties
Molecular Weight: 403.869 g/mol	logS: -5.36513	SlogP: 4.62752	Reactive groups: 0

Topological Properties
Globularity: 0.0867845	Sterimol/B1: 2.37965	Sterimol/B2: 3.30769	Sterimol/B3: 6.92208
Sterimol/B4: 7.31767	Sterimol/L: 18.2606

Surface and Volume Properties
Accessible surface: 651.937	Positive charged surface: 336.443	Negative charged surface: 315.494	Volume: 373.75
Hydrophobic surface: 584.809	Hydrophilic surface: 67.128

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 0	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:

MMs01940534
IBS-ZINC05343288