MMsINC Database Search


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MMsINC code: MMs00686569

Type: Neutral
Formula: C₂₀H₁₉BrN₂O

SMILES:

Brc1cc(ccc1)-c1nc2c(cccc2)c(c1)C(=O)N(CC)CC

InChI:

InChI=1/C20H19BrN2O/c1-3-23(4-2)20(24)17-13-19(14-8-7-9-15(21)12-14)22-18-11-6-5-10-16(17)18/h5-13H,3-4H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=86.3748 kcal/mol

Physical Properties
Molecular Weight: 383.289 g/mol	logS: -6.15355	SlogP: 5.1463	Reactive groups: 0

Topological Properties
Globularity: 0.116966	Sterimol/B1: 2.30735	Sterimol/B2: 5.91018	Sterimol/B3: 5.92452
Sterimol/B4: 7.95422	Sterimol/L: 13.9859

Surface and Volume Properties
Accessible surface: 600.168	Positive charged surface: 298.713	Negative charged surface: 293.43	Volume: 339.375
Hydrophobic surface: 518.096	Hydrophilic surface: 82.072

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

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Ions/Tautomers related molecules: no related molecules available.