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MMsINC code: MMs01397443

Type: Neutral
Formula: C₁₉H₂₃BrN₂O₂

SMILES:

Brc1cc(CN(CC(=O)NC(C)c2ccccc2)C)c(OC)cc1

InChI:

InChI=1/C19H23BrN2O2/c1-14(15-7-5-4-6-8-15)21-19(23)13-22(2)12-16-11-17(20)9-10-18(16)24-3/h4-11,14H,12-13H2,1-3H3,(H,21,23)/t14-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=106.582 kcal/mol

Physical Properties
Molecular Weight: 391.309 g/mol	logS: -4.66478	SlogP: 4.1288	Reactive groups: 0

Topological Properties
Globularity: 0.0643977	Sterimol/B1: 2.26861	Sterimol/B2: 4.03354	Sterimol/B3: 5.34857
Sterimol/B4: 7.11857	Sterimol/L: 18.0822

Surface and Volume Properties
Accessible surface: 640.173	Positive charged surface: 383.294	Negative charged surface: 256.88	Volume: 354.25
Hydrophobic surface: 582.984	Hydrophilic surface: 57.189

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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

MMs01397444
ENAMINE-ZINC03363802