MMsINC Database Search


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MMsINC code: MMs03724769

Type: Neutral
Formula: C₂₃H₁₈ClN₃O₃

SMILES:

Clc1cc2c(nc(cc2C(=O)Nc2cc(OC)c(OC)cc2)-c2ncccc2)cc1

InChI:

InChI=1/C23H18ClN3O3/c1-29-21-9-7-15(12-22(21)30-2)26-23(28)17-13-20(19-5-3-4-10-25-19)27-18-8-6-14(24)11-16(17)18/h3-13H,1-2H3,(H,26,28)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=139.79 kcal/mol

Physical Properties
Molecular Weight: 419.868 g/mol	logS: -5.8843	SlogP: 5.2197	Reactive groups: 0

Topological Properties
Globularity: 0.0191085	Sterimol/B1: 2.52639	Sterimol/B2: 3.933	Sterimol/B3: 7.18508
Sterimol/B4: 7.19799	Sterimol/L: 18.4423

Surface and Volume Properties
Accessible surface: 691.695	Positive charged surface: 429.594	Negative charged surface: 256.544	Volume: 382
Hydrophobic surface: 613.72	Hydrophilic surface: 77.975

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 5	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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.