MMsINC Database Search


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MMsINC code: MMs00861252

Type: Neutral
Formula: C₂₄H₁₉ClN₂O₃

SMILES:

Clc1ccc(NC(=O)c2cc(nc3c2cccc3)-c2cc(OC)c(OC)cc2)cc1

InChI:

InChI=1/C24H19ClN2O3/c1-29-22-12-7-15(13-23(22)30-2)21-14-19(18-5-3-4-6-20(18)27-21)24(28)26-17-10-8-16(25)9-11-17/h3-14H,1-2H3,(H,26,28)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=142.011 kcal/mol

Physical Properties
Molecular Weight: 418.88 g/mol	logS: -7.17364	SlogP: 5.8247	Reactive groups: 0

Topological Properties
Globularity: 0.0121295	Sterimol/B1: 2.03235	Sterimol/B2: 2.56973	Sterimol/B3: 2.94427
Sterimol/B4: 11.8081	Sterimol/L: 18.9744

Surface and Volume Properties
Accessible surface: 704.507	Positive charged surface: 404.378	Negative charged surface: 288.755	Volume: 386.875
Hydrophobic surface: 636.475	Hydrophilic surface: 68.032

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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.