MMsINC Database Search


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MMsINC code: MMs02820164

Type: Neutral
Formula: C₁₉H₂₀BrNO₂

SMILES:

Brc1ccc(OCc2n(c3c(cccc3)c2COCC)C)cc1

InChI:

InChI=1/C19H20BrNO2/c1-3-22-12-17-16-6-4-5-7-18(16)21(2)19(17)13-23-15-10-8-14(20)9-11-15/h4-11H,3,12-13H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=62.5817 kcal/mol

Physical Properties
Molecular Weight: 374.278 g/mol	logS: -5.07379	SlogP: 5.9483	Reactive groups: 0

Topological Properties
Globularity: 0.108979	Sterimol/B1: 2.43843	Sterimol/B2: 2.50972	Sterimol/B3: 4.83791
Sterimol/B4: 9.95927	Sterimol/L: 17.2564

Surface and Volume Properties
Accessible surface: 633.602	Positive charged surface: 353.222	Negative charged surface: 274.898	Volume: 336.625
Hydrophobic surface: 586.008	Hydrophilic surface: 47.594

Pharmacophoric Properties
Hydrogen bond donors: 0	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: no related molecules available.