MMsINC Database Search


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MMsINC code: MMs01160381

Type: Neutral
Formula: C₂₀H₂₄BrN₃O₂

SMILES:

Brc1ccccc1C(=O)Nc1cc(C(=O)N(CC)CC)c(N(C)C)cc1

InChI:

InChI=1/C20H24BrN3O2/c1-5-24(6-2)20(26)16-13-14(11-12-18(16)23(3)4)22-19(25)15-9-7-8-10-17(15)21/h7-13H,5-6H2,1-4H3,(H,22,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=163.803 kcal/mol

Physical Properties
Molecular Weight: 418.335 g/mol	logS: -5.06723	SlogP: 4.2494	Reactive groups: 0

Topological Properties
Globularity: 0.11881	Sterimol/B1: 2.30565	Sterimol/B2: 3.47378	Sterimol/B3: 5.69195
Sterimol/B4: 9.27287	Sterimol/L: 16.1012

Surface and Volume Properties
Accessible surface: 644.179	Positive charged surface: 403.2	Negative charged surface: 240.98	Volume: 372.875
Hydrophobic surface: 560.22	Hydrophilic surface: 83.959

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.