MMsINC Database Search


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MMsINC code: MMs03571580

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-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=98.2683 kcal/mol

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

Topological Properties
Globularity: 0.100624	Sterimol/B1: 3.21941	Sterimol/B2: 3.84558	Sterimol/B3: 5.11283
Sterimol/B4: 9.57048	Sterimol/L: 14.0295

Surface and Volume Properties
Accessible surface: 632.533	Positive charged surface: 337.321	Negative charged surface: 295.212	Volume: 366.5
Hydrophobic surface: 497.071	Hydrophilic surface: 135.462

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.