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MMsINC code: MMs00724740

Type: Neutral
Formula: C₁₉H₂₀BrClN₂O

SMILES:

Brc1cc(C(=O)Nc2ccc(cc2)CN2CCCCC2)c(Cl)cc1

InChI:

InChI=1/C19H20BrClN2O/c20-15-6-9-18(21)17(12-15)19(24)22-16-7-4-14(5-8-16)13-23-10-2-1-3-11-23/h4-9,12H,1-3,10-11,13H2,(H,22,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=78.4088 kcal/mol

Physical Properties
Molecular Weight: 407.739 g/mol	logS: -5.80515	SlogP: 5.6071	Reactive groups: 0

Topological Properties
Globularity: 0.0686384	Sterimol/B1: 2.69513	Sterimol/B2: 3.73129	Sterimol/B3: 5.00503
Sterimol/B4: 5.61778	Sterimol/L: 18.4905

Surface and Volume Properties
Accessible surface: 628.198	Positive charged surface: 340.413	Negative charged surface: 287.785	Volume: 348.375
Hydrophobic surface: 594.151	Hydrophilic surface: 34.047

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

MMs00724741
CHEMBRIDGE-ZINC02841918