MMsINC Database Search


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MMsINC code: MMs00729032

Type: Neutral
Formula: C₁₉H₂₂ClNO₃

SMILES:

Clc1ccccc1CNC(=O)c1cc(OC)c(OCCCC)cc1

InChI:

InChI=1/C19H22ClNO3/c1-3-4-11-24-17-10-9-14(12-18(17)23-2)19(22)21-13-15-7-5-6-8-16(15)20/h5-10,12H,3-4,11,13H2,1-2H3,(H,21,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=70.9166 kcal/mol

Physical Properties
Molecular Weight: 347.842 g/mol	logS: -5.17816	SlogP: 4.7239	Reactive groups: 0

Topological Properties
Globularity: 0.0349397	Sterimol/B1: 2.67107	Sterimol/B2: 3.49568	Sterimol/B3: 4.72472
Sterimol/B4: 9.18991	Sterimol/L: 17.9196

Surface and Volume Properties
Accessible surface: 648.06	Positive charged surface: 410.387	Negative charged surface: 237.673	Volume: 336.875
Hydrophobic surface: 567.437	Hydrophilic surface: 80.623

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.