MMsINC Database Search


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MMsINC code: MMs00686492

Type: Neutral
Formula: C₂₄H₁₉ClN₂O₃

SMILES:

Clc1cc(NC(=O)c2cc(nc3c2cccc3)-c2ccc(OC)cc2OC)ccc1

InChI:

InChI=1/C24H19ClN2O3/c1-29-17-10-11-19(23(13-17)30-2)22-14-20(18-8-3-4-9-21(18)27-22)24(28)26-16-7-5-6-15(25)12-16/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)=144.679 kcal/mol

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

Topological Properties
Globularity: 0.0160647	Sterimol/B1: 2.03699	Sterimol/B2: 3.07982	Sterimol/B3: 3.36607
Sterimol/B4: 11.8206	Sterimol/L: 17.4923

Surface and Volume Properties
Accessible surface: 684.848	Positive charged surface: 394.725	Negative charged surface: 279.308	Volume: 387.875
Hydrophobic surface: 626.328	Hydrophilic surface: 58.52

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.