MMsINC Database Search


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MMsINC code: MMs00538456

Type: Neutral
Formula: C₂₀H₂₁BrN₂O₂

SMILES:

Brc1ccc(cc1)C(=O)Nc1ccccc1C(=O)N1CCCCC1C

InChI:

InChI=1/C20H21BrN2O2/c1-14-6-4-5-13-23(14)20(25)17-7-2-3-8-18(17)22-19(24)15-9-11-16(21)12-10-15/h2-3,7-12,14H,4-6,13H2,1H3,(H,22,24)/t14-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=114.997 kcal/mol

Physical Properties
Molecular Weight: 401.304 g/mol	logS: -5.56676	SlogP: 4.716	Reactive groups: 0

Topological Properties
Globularity: 0.111964	Sterimol/B1: 2.37424	Sterimol/B2: 3.52542	Sterimol/B3: 6.06456
Sterimol/B4: 8.8051	Sterimol/L: 15.1651

Surface and Volume Properties
Accessible surface: 606.082	Positive charged surface: 325.236	Negative charged surface: 280.847	Volume: 348.625
Hydrophobic surface: 546.028	Hydrophilic surface: 60.054

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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: no related molecules available.