MMsINC Database Search


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MMsINC code: MMs01133029

Type: Neutral
Formula: C₂₀H₂₄BrN₃O₂

SMILES:

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

InChI:

InChI=1/C20H24BrN3O2/c1-13(2)12-22-20(26)17-11-16(9-10-18(17)24(3)4)23-19(25)14-5-7-15(21)8-6-14/h5-11,13H,12H2,1-4H3,(H,22,26)(H,23,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=144.428 kcal/mol

Physical Properties
Molecular Weight: 418.335 g/mol	logS: -5.24955	SlogP: 4.1532	Reactive groups: 0

Topological Properties
Globularity: 0.0488106	Sterimol/B1: 2.65259	Sterimol/B2: 2.69869	Sterimol/B3: 4.48091
Sterimol/B4: 9.7735	Sterimol/L: 17.9333

Surface and Volume Properties
Accessible surface: 682.158	Positive charged surface: 415.557	Negative charged surface: 266.6	Volume: 374.125
Hydrophobic surface: 575.139	Hydrophilic surface: 107.019

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.