MMsINC Database Search


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MMsINC code: MMs01159943

Type: Neutral
Formula: C₂₂H₂₂ClFN₂O₂

SMILES:

Clc1ccc(cc1)-c1n(c(C)c(c1)C(=O)NCCCOC)-c1ccc(F)cc1

InChI:

InChI=1/C22H22ClFN2O2/c1-15-20(22(27)25-12-3-13-28-2)14-21(16-4-6-17(23)7-5-16)26(15)19-10-8-18(24)9-11-19/h4-11,14H,3,12-13H2,1-2H3,(H,25,27)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=92.8274 kcal/mol

Physical Properties
Molecular Weight: 400.881 g/mol	logS: -5.77435	SlogP: 5.01152	Reactive groups: 0

Topological Properties
Globularity: 0.0284685	Sterimol/B1: 1.969	Sterimol/B2: 3.38825	Sterimol/B3: 3.51026
Sterimol/B4: 10.4723	Sterimol/L: 19.5179

Surface and Volume Properties
Accessible surface: 681.881	Positive charged surface: 402.131	Negative charged surface: 279.75	Volume: 377.375
Hydrophobic surface: 627.621	Hydrophilic surface: 54.26

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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.