MMsINC Database Search


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MMsINC code: MMs02768671

Type: Neutral
Formula: C₂₃H₂₀BrN₃O₂

SMILES:

Brc1cc(ccc1OCC)C(=O)Nc1cc(ccc1C)-c1[nH]c2c(n1)cccc2

InChI:

InChI=1/C23H20BrN3O2/c1-3-29-21-11-10-16(12-17(21)24)23(28)27-20-13-15(9-8-14(20)2)22-25-18-6-4-5-7-19(18)26-22/h4-13H,3H2,1-2H3,(H,25,26)(H,27,28)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=101.862 kcal/mol

Physical Properties
Molecular Weight: 450.336 g/mol	logS: -8.08868	SlogP: 5.95182	Reactive groups: 0

Topological Properties
Globularity: 0.00933387	Sterimol/B1: 2.81342	Sterimol/B2: 3.38282	Sterimol/B3: 4.30084
Sterimol/B4: 8.79079	Sterimol/L: 20.3912

Surface and Volume Properties
Accessible surface: 709.882	Positive charged surface: 378.467	Negative charged surface: 331.415	Volume: 391.5
Hydrophobic surface: 620.491	Hydrophilic surface: 89.391

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 4	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: 0

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Ions/Tautomers related molecules: no related molecules available.