MMsINC Database Search


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MMsINC code: MMs01137366

Type: Neutral
Formula: C₂₀H₂₂BrN₃O₂

SMILES:

Brc1ccc(cc1)C(=O)Nc1cc(C(=O)N2CCCC2)c(N(C)C)cc1

InChI:

InChI=1/C20H22BrN3O2/c1-23(2)18-10-9-16(13-17(18)20(26)24-11-3-4-12-24)22-19(25)14-5-7-15(21)8-6-14/h5-10,13H,3-4,11-12H2,1-2H3,(H,22,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=154.511 kcal/mol

Physical Properties
Molecular Weight: 416.319 g/mol	logS: -4.96519	SlogP: 4.0034	Reactive groups: 0

Topological Properties
Globularity: 0.0722735	Sterimol/B1: 2.32026	Sterimol/B2: 2.80365	Sterimol/B3: 4.84871
Sterimol/B4: 9.0055	Sterimol/L: 16.9613

Surface and Volume Properties
Accessible surface: 658.131	Positive charged surface: 412.195	Negative charged surface: 245.936	Volume: 366.625
Hydrophobic surface: 596.03	Hydrophilic surface: 62.101

Pharmacophoric Properties
Hydrogen bond donors: 1	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.