MMsINC Database Search


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MMsINC code: MMs01329064

Type: Neutral
Formula: C₁₉H₂₂BrN₃O₃

SMILES:

Brc1cc(cnc1)C(OCC(=O)Nc1ccc(N(C(C)C)CC)cc1)=O

InChI:

InChI=1/C19H22BrN3O3/c1-4-23(13(2)3)17-7-5-16(6-8-17)22-18(24)12-26-19(25)14-9-15(20)11-21-10-14/h5-11,13H,4,12H2,1-3H3,(H,22,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=115.164 kcal/mol

Physical Properties
Molecular Weight: 420.307 g/mol	logS: -4.50433	SlogP: 3.8743	Reactive groups: 0

Topological Properties
Globularity: 0.0313756	Sterimol/B1: 2.15052	Sterimol/B2: 2.55388	Sterimol/B3: 5.54847
Sterimol/B4: 6.6216	Sterimol/L: 21.672

Surface and Volume Properties
Accessible surface: 669.624	Positive charged surface: 398.425	Negative charged surface: 271.199	Volume: 365
Hydrophobic surface: 506.281	Hydrophilic surface: 163.343

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: no related molecules available.