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MMsINC code: MMs00148400

Type: Neutral
Formula: C₁₉H₂₁BrN₂O₂

SMILES:

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

InChI:

InChI=1/C19H21BrN2O2/c1-3-22(4-2)13-18(23)21-17-11-10-15(20)12-16(17)19(24)14-8-6-5-7-9-14/h5-12H,3-4,13H2,1-2H3,(H,21,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=110.345 kcal/mol

Physical Properties
Molecular Weight: 389.293 g/mol	logS: -5.30248	SlogP: 3.9604	Reactive groups: 0

Topological Properties
Globularity: 0.191939	Sterimol/B1: 2.11306	Sterimol/B2: 6.04601	Sterimol/B3: 6.711
Sterimol/B4: 6.74988	Sterimol/L: 13.7316

Surface and Volume Properties
Accessible surface: 615.089	Positive charged surface: 333.018	Negative charged surface: 282.071	Volume: 345.75
Hydrophobic surface: 514.876	Hydrophilic surface: 100.213

Pharmacophoric Properties
Hydrogen bond donors: 1	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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules

MMs00148401
ASINEX-ZINC00677966