MMsINC Database Search


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MMsINC code: MMs00159409

Type: Neutral
Formula: C₂₂H₁₉ClN₂O₂

SMILES:

Clc1cc(ccc1)C(=O)N1CCN(CC1)C(=O)c1c2c(ccc1)cccc2

InChI:

InChI=1/C22H19ClN2O2/c23-18-8-3-7-17(15-18)21(26)24-11-13-25(14-12-24)22(27)20-10-4-6-16-5-1-2-9-19(16)20/h1-10,15H,11-14H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=130.581 kcal/mol

Physical Properties
Molecular Weight: 378.859 g/mol	logS: -6.02051	SlogP: 4.0914	Reactive groups: 0

Topological Properties
Globularity: 0.119268	Sterimol/B1: 2.58377	Sterimol/B2: 5.13065	Sterimol/B3: 5.42181
Sterimol/B4: 5.78004	Sterimol/L: 16.1427

Surface and Volume Properties
Accessible surface: 618.938	Positive charged surface: 324.689	Negative charged surface: 284.444	Volume: 353.5
Hydrophobic surface: 560.548	Hydrophilic surface: 58.39

Pharmacophoric Properties
Hydrogen bond donors: 0	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.