MMsINC Database Search


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MMsINC code: MMs00658245

Type: Neutral
Formula: C₁₈H₁₉BrN₂O

SMILES:

Brc1cc(NCCc2c3c([nH]c2)cccc3)c(OCC)cc1

InChI:

InChI=1/C18H19BrN2O/c1-2-22-18-8-7-14(19)11-17(18)20-10-9-13-12-21-16-6-4-3-5-15(13)16/h3-8,11-12,20-21H,2,9-10H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=70.3161 kcal/mol

Physical Properties
Molecular Weight: 359.267 g/mol	logS: -4.76859	SlogP: 4.98367	Reactive groups: 0

Topological Properties
Globularity: 0.0954465	Sterimol/B1: 1.969	Sterimol/B2: 4.36974	Sterimol/B3: 4.91892
Sterimol/B4: 9.69529	Sterimol/L: 16.2672

Surface and Volume Properties
Accessible surface: 605.961	Positive charged surface: 340.769	Negative charged surface: 260.855	Volume: 322.25
Hydrophobic surface: 518.334	Hydrophilic surface: 87.627

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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.