MMsINC Database Search


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MMsINC code: MMs00583967

Type: Neutral
Formula: C₁₈H₁₅ClN₂O₂

SMILES:

Clc1ccc(cc1)CNC(=O)c1c(noc1C)-c1ccccc1

InChI:

InChI=1/C18H15ClN2O2/c1-12-16(17(21-23-12)14-5-3-2-4-6-14)18(22)20-11-13-7-9-15(19)10-8-13/h2-10H,11H2,1H3,(H,20,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=63.1268 kcal/mol

Physical Properties
Molecular Weight: 326.783 g/mol	logS: -5.38812	SlogP: 4.49982	Reactive groups: 0

Topological Properties
Globularity: 0.0720338	Sterimol/B1: 2.39804	Sterimol/B2: 3.5939	Sterimol/B3: 4.1464
Sterimol/B4: 9.79415	Sterimol/L: 15.5685

Surface and Volume Properties
Accessible surface: 560.784	Positive charged surface: 252.172	Negative charged surface: 308.612	Volume: 305.25
Hydrophobic surface: 490.706	Hydrophilic surface: 70.078

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.