MMsINC Database Search


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MMsINC code: MMs00178614

Type: Neutral
Formula: C₁₉H₁₇ClN₂O₃

SMILES:

Clc1cc(NC(=O)c2oc3c(c2)cccc3)c(N2CCOCC2)cc1

InChI:

InChI=1/C19H17ClN2O3/c20-14-5-6-16(22-7-9-24-10-8-22)15(12-14)21-19(23)18-11-13-3-1-2-4-17(13)25-18/h1-6,11-12H,7-10H2,(H,21,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=141.307 kcal/mol

Physical Properties
Molecular Weight: 356.809 g/mol	logS: -5.9063	SlogP: 4.1751	Reactive groups: 0

Topological Properties
Globularity: 0.0614625	Sterimol/B1: 3.6379	Sterimol/B2: 3.75884	Sterimol/B3: 4.85137
Sterimol/B4: 7.46355	Sterimol/L: 15.6372

Surface and Volume Properties
Accessible surface: 596.388	Positive charged surface: 355.184	Negative charged surface: 235.801	Volume: 324.75
Hydrophobic surface: 531.532	Hydrophilic surface: 64.856

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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

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Ions/Tautomers related molecules: no related molecules available.