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MMsINC code: MMs01611094

Type: Neutral
Formula: C₂₀H₂₁BrN₂O₂

SMILES:

Brc1cc(CN(C(=O)CCc2c3c([nH]c2)cccc3)C)c(OC)cc1

InChI:

InChI=1/C20H21BrN2O2/c1-23(13-15-11-16(21)8-9-19(15)25-2)20(24)10-7-14-12-22-18-6-4-3-5-17(14)18/h3-6,8-9,11-12,22H,7,10,13H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=71.445 kcal/mol

Physical Properties
Molecular Weight: 401.304 g/mol	logS: -4.56698	SlogP: 4.79657	Reactive groups: 0

Topological Properties
Globularity: 0.0880873	Sterimol/B1: 2.30862	Sterimol/B2: 3.85653	Sterimol/B3: 4.19908
Sterimol/B4: 7.09707	Sterimol/L: 18.1297

Surface and Volume Properties
Accessible surface: 631.594	Positive charged surface: 382.527	Negative charged surface: 244.419	Volume: 355.875
Hydrophobic surface: 560.636	Hydrophilic surface: 70.958

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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.