MMsINC Database Search


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MMsINC code: MMs02976376

Type: Neutral
Formula: C₂₂H₁₉BrClNO₂

SMILES:

Brc1cc(Cl)c(OCCOCCn2c3c(c4c2cccc4)cccc3)cc1

InChI:

InChI=1/C22H19BrClNO2/c23-16-9-10-22(19(24)15-16)27-14-13-26-12-11-25-20-7-3-1-5-17(20)18-6-2-4-8-21(18)25/h1-10,15H,11-14H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=82.3849 kcal/mol

Physical Properties
Molecular Weight: 444.756 g/mol	logS: -7.22751	SlogP: 6.5724	Reactive groups: 0

Topological Properties
Globularity: 0.0316313	Sterimol/B1: 2.72295	Sterimol/B2: 3.26501	Sterimol/B3: 3.79543
Sterimol/B4: 9.06451	Sterimol/L: 19.9782

Surface and Volume Properties
Accessible surface: 699.996	Positive charged surface: 334.242	Negative charged surface: 354.898	Volume: 383
Hydrophobic surface: 694.53	Hydrophilic surface: 5.466

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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.