MMsINC Database Search


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MMsINC code: MMs02872086

Type: Neutral
Formula: C₂₂H₂₀Cl₃NO₂

SMILES:

Clc1cc(cc(OC)c1OCc1ccc(Cl)cc1Cl)CNc1cc(ccc1)C

InChI:

InChI=1/C22H20Cl3NO2/c1-14-4-3-5-18(8-14)26-12-15-9-20(25)22(21(10-15)27-2)28-13-16-6-7-17(23)11-19(16)24/h3-11,26H,12-13H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=100.526 kcal/mol

Physical Properties
Molecular Weight: 436.766 g/mol	logS: -7.49469	SlogP: 7.68772	Reactive groups: 0

Topological Properties
Globularity: 0.0652389	Sterimol/B1: 2.45002	Sterimol/B2: 4.20231	Sterimol/B3: 5.50111
Sterimol/B4: 6.11902	Sterimol/L: 21.6701

Surface and Volume Properties
Accessible surface: 721.602	Positive charged surface: 362.419	Negative charged surface: 359.183	Volume: 392.5
Hydrophobic surface: 697.734	Hydrophilic surface: 23.868

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.