MMsINC Database Search


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MMsINC code: MMs00746084

Type: Neutral
Formula: C₁₈H₁₅BrClNO₂

SMILES:

Brc1cc(Cl)c(OCCCOc2c3ncccc3ccc2)cc1

InChI:

InChI=1/C18H15BrClNO2/c19-14-7-8-16(15(20)12-14)22-10-3-11-23-17-6-1-4-13-5-2-9-21-18(13)17/h1-2,4-9,12H,3,10-11H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=89.3488 kcal/mol

Physical Properties
Molecular Weight: 392.68 g/mol	logS: -5.89497	SlogP: 5.4986	Reactive groups: 0

Topological Properties
Globularity: 0.00550414	Sterimol/B1: 2.37352	Sterimol/B2: 2.37868	Sterimol/B3: 2.56005
Sterimol/B4: 7.59789	Sterimol/L: 19.8941

Surface and Volume Properties
Accessible surface: 618.995	Positive charged surface: 304.713	Negative charged surface: 308.747	Volume: 326.75
Hydrophobic surface: 594.897	Hydrophilic surface: 24.098

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	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.