MMsINC Database Search


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MMsINC code: MMs02020886

Type: Neutral
Formula: C₂₀H₁₈BrClN₂O

SMILES:

Brc1cc(C(=O)NCc2cc3c4CCCCc4[nH]c3cc2)c(Cl)cc1

InChI:

InChI=1/C20H18BrClN2O/c21-13-6-7-17(22)16(10-13)20(25)23-11-12-5-8-19-15(9-12)14-3-1-2-4-18(14)24-19/h5-10,24H,1-4,11H2,(H,23,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=58.5355 kcal/mol

Physical Properties
Molecular Weight: 417.734 g/mol	logS: -6.5023	SlogP: 5.65894	Reactive groups: 0

Topological Properties
Globularity: 0.0872287	Sterimol/B1: 2.22385	Sterimol/B2: 4.70057	Sterimol/B3: 4.77295
Sterimol/B4: 7.33059	Sterimol/L: 17.5402

Surface and Volume Properties
Accessible surface: 636.47	Positive charged surface: 335.774	Negative charged surface: 294.885	Volume: 349.875
Hydrophobic surface: 569.741	Hydrophilic surface: 66.729

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 1	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.