MMsINC Database Search


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MMsINC code: MMs03162204

Type: Neutral
Formula: C₂₀H₂₁BrN₂O₂

SMILES:

Brc1cc(ccc1OCC=C)\C=N\c1ccc(N2CCOCC2)cc1

InChI:

InChI=1/C20H21BrN2O2/c1-2-11-25-20-8-3-16(14-19(20)21)15-22-17-4-6-18(7-5-17)23-9-12-24-13-10-23/h2-8,14-15H,1,9-13H2/b22-15+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=151.326 kcal/mol

Physical Properties
Molecular Weight: 401.304 g/mol	logS: -5.16551	SlogP: 4.6011	Reactive groups: 0

Topological Properties
Globularity: 0.0139086	Sterimol/B1: 2.35967	Sterimol/B2: 3.58468	Sterimol/B3: 3.8067
Sterimol/B4: 5.71533	Sterimol/L: 21.9047

Surface and Volume Properties
Accessible surface: 664.538	Positive charged surface: 400.744	Negative charged surface: 263.794	Volume: 355.75
Hydrophobic surface: 561.551	Hydrophilic surface: 102.987

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