MMsINC Database Search


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MMsINC code: MMs03571564

Type: Neutral
Formula: C₂₁H₂₀BrN₃O

SMILES:

Brc1cc(ccc1OC(CC)C)\C=C(/C#N)\c1[nH]c2cc(ccc2n1)C

InChI:

InChI=1/C21H20BrN3O/c1-4-14(3)26-20-8-6-15(11-17(20)22)10-16(12-23)21-24-18-7-5-13(2)9-19(18)25-21/h5-11,14H,4H2,1-3H3,(H,24,25)/b16-10+/t14-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=90.157 kcal/mol

Physical Properties
Molecular Weight: 410.315 g/mol	logS: -6.74152	SlogP: 5.8753	Reactive groups: 0

Topological Properties
Globularity: 0.0193682	Sterimol/B1: 2.4583	Sterimol/B2: 3.2348	Sterimol/B3: 5.50683
Sterimol/B4: 5.89552	Sterimol/L: 20.2978

Surface and Volume Properties
Accessible surface: 655.505	Positive charged surface: 353.957	Negative charged surface: 301.547	Volume: 365.875
Hydrophobic surface: 527.854	Hydrophilic surface: 127.651

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.