MMsINC Database Search


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MMsINC code: MMs01148163

Type: Neutral
Formula: C₂₂H₂₀ClFN₂O

SMILES:

Clc1ccc(cc1)-c1n(c(C)c(c1)C(=O)N1CCCC1)-c1ccccc1F

InChI:

InChI=1/C22H20ClFN2O/c1-15-18(22(27)25-12-4-5-13-25)14-21(16-8-10-17(23)11-9-16)26(15)20-7-3-2-6-19(20)24/h2-3,6-11,14H,4-5,12-13H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=116.09 kcal/mol

Physical Properties
Molecular Weight: 382.866 g/mol	logS: -5.87633	SlogP: 5.48122	Reactive groups: 0

Topological Properties
Globularity: 0.0725031	Sterimol/B1: 1.969	Sterimol/B2: 3.65875	Sterimol/B3: 4.11336
Sterimol/B4: 10.5453	Sterimol/L: 15.703

Surface and Volume Properties
Accessible surface: 619.724	Positive charged surface: 341.534	Negative charged surface: 278.19	Volume: 358.625
Hydrophobic surface: 583.048	Hydrophilic surface: 36.676

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.