MMsINC Database Search


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MMsINC code: MMs01660017

Type: Neutral
Formula: C₁₈H₁₉ClN₂O₃

SMILES:

Clc1ccccc1NC(=O)N1CCc2cc(OC)c(OC)cc2C1

InChI:

InChI=1/C18H19ClN2O3/c1-23-16-9-12-7-8-21(11-13(12)10-17(16)24-2)18(22)20-15-6-4-3-5-14(15)19/h3-6,9-10H,7-8,11H2,1-2H3,(H,20,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=91.1239 kcal/mol

Physical Properties
Molecular Weight: 346.814 g/mol	logS: -4.10902	SlogP: 4.21377	Reactive groups: 0

Topological Properties
Globularity: 0.0519356	Sterimol/B1: 2.28331	Sterimol/B2: 3.25939	Sterimol/B3: 4.9433
Sterimol/B4: 7.25308	Sterimol/L: 17.4429

Surface and Volume Properties
Accessible surface: 592.023	Positive charged surface: 398.366	Negative charged surface: 193.657	Volume: 317.625
Hydrophobic surface: 543.195	Hydrophilic surface: 48.828

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.