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MMsINC code: MMs02994753

Type: Neutral
Formula: C₁₈H₁₉BrN₂O

SMILES:

Brc1cc(-c2[nH]c3c(n2)cccc3)c(OCCCCC)cc1

InChI:

InChI=1/C18H19BrN2O/c1-2-3-6-11-22-17-10-9-13(19)12-14(17)18-20-15-7-4-5-8-16(15)21-18/h4-5,7-10,12H,2-3,6,11H2,1H3,(H,20,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=55.8904 kcal/mol

Physical Properties
Molecular Weight: 359.267 g/mol	logS: -7.19043	SlogP: 5.5614	Reactive groups: 0

Topological Properties
Globularity: 0.0138639	Sterimol/B1: 2.37741	Sterimol/B2: 2.385	Sterimol/B3: 4.85163
Sterimol/B4: 9.49621	Sterimol/L: 15.7516

Surface and Volume Properties
Accessible surface: 604.775	Positive charged surface: 343.957	Negative charged surface: 260.818	Volume: 318.75
Hydrophobic surface: 551.618	Hydrophilic surface: 53.157

Pharmacophoric Properties
Hydrogen bond donors: 2	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.