MMsINC Database Search


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MMsINC code: MMs02872124

Type: Neutral
Formula: C₂₂H₂₁ClFNO₂

SMILES:

Clc1cc(cc(OC)c1OCc1cc(F)ccc1)CNc1ccccc1C

InChI:

InChI=1/C22H21ClFNO2/c1-15-6-3-4-9-20(15)25-13-17-11-19(23)22(21(12-17)26-2)27-14-16-7-5-8-18(24)10-16/h3-12,25H,13-14H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=105.233 kcal/mol

Physical Properties
Molecular Weight: 385.866 g/mol	logS: -6.00764	SlogP: 6.52002	Reactive groups: 0

Topological Properties
Globularity: 0.0612314	Sterimol/B1: 2.13625	Sterimol/B2: 4.50733	Sterimol/B3: 6.13726
Sterimol/B4: 6.27087	Sterimol/L: 20.3832

Surface and Volume Properties
Accessible surface: 668.887	Positive charged surface: 383.372	Negative charged surface: 285.515	Volume: 366
Hydrophobic surface: 645.115	Hydrophilic surface: 23.772

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.