MMsINC Database Search


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MMsINC code: MMs03662066

Type: Neutral
Formula: C₂₁H₂₀BrN₃O

SMILES:

Brc1cc(ccc1OCCC)\C=C(\C#N)/c1[nH]c2cc(C)c(cc2n1)C

InChI:

InChI=1/C21H20BrN3O/c1-4-7-26-20-6-5-15(11-17(20)22)10-16(12-23)21-24-18-8-13(2)14(3)9-19(18)25-21/h5-6,8-11H,4,7H2,1-3H3,(H,24,25)/b16-10-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=98.1296 kcal/mol

Physical Properties
Molecular Weight: 410.315 g/mol	logS: -6.88823	SlogP: 5.79522	Reactive groups: 0

Topological Properties
Globularity: 0.0857357	Sterimol/B1: 2.48674	Sterimol/B2: 3.06058	Sterimol/B3: 5.94182
Sterimol/B4: 10.0505	Sterimol/L: 14.0507

Surface and Volume Properties
Accessible surface: 657.312	Positive charged surface: 359.704	Negative charged surface: 297.607	Volume: 364.625
Hydrophobic surface: 533.958	Hydrophilic surface: 123.354

Pharmacophoric Properties
Hydrogen bond donors: 2	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: 1

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Ions/Tautomers related molecules: no related molecules available.