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MMsINC code: MMs00651623

Type: Neutral
Formula: C₂₀H₂₁BrN₂O₂

SMILES:

Brc1ccccc1C(=O)Nc1ccccc1C(=O)NC1CCCCC1

InChI:

InChI=1/C20H21BrN2O2/c21-17-12-6-4-10-15(17)19(24)23-18-13-7-5-11-16(18)20(25)22-14-8-2-1-3-9-14/h4-7,10-14H,1-3,8-9H2,(H,22,25)(H,23,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=88.3112 kcal/mol

Physical Properties
Molecular Weight: 401.304 g/mol	logS: -6.06253	SlogP: 4.7639	Reactive groups: 0

Topological Properties
Globularity: 0.049696	Sterimol/B1: 2.46362	Sterimol/B2: 3.40808	Sterimol/B3: 3.68019
Sterimol/B4: 10.1176	Sterimol/L: 16.0146

Surface and Volume Properties
Accessible surface: 624.889	Positive charged surface: 359.475	Negative charged surface: 265.413	Volume: 348
Hydrophobic surface: 585.893	Hydrophilic surface: 38.996

Pharmacophoric Properties
Hydrogen bond donors: 2	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.