MMsINC Database Search


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MMsINC code: MMs00726465

Type: Neutral
Formula: C₁₉H₂₀BrClN₂O

SMILES:

Brc1cc(C(=O)Nc2ccc(N3CCC(CC3)C)cc2)c(Cl)cc1

InChI:

InChI=1/C19H20BrClN2O/c1-13-8-10-23(11-9-13)16-5-3-15(4-6-16)22-19(24)17-12-14(20)2-7-18(17)21/h2-7,12-13H,8-11H2,1H3,(H,22,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=130.795 kcal/mol

Physical Properties
Molecular Weight: 407.739 g/mol	logS: -6.37633	SlogP: 5.5911	Reactive groups: 0

Topological Properties
Globularity: 0.017773	Sterimol/B1: 2.9506	Sterimol/B2: 3.1105	Sterimol/B3: 4.67753
Sterimol/B4: 5.1463	Sterimol/L: 19.2817

Surface and Volume Properties
Accessible surface: 619.83	Positive charged surface: 324.583	Negative charged surface: 295.247	Volume: 345
Hydrophobic surface: 559.968	Hydrophilic surface: 59.862

Pharmacophoric Properties
Hydrogen bond donors: 1	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.