MMsINC Database Search


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MMsINC code: MMs01249083

Type: Neutral
Formula: C₂₂H₂₀BrNO₂

SMILES:

Brc1ccc(cc1)CN=C(c1ccc(OC)cc1)c1ccc(OC)cc1

InChI:

InChI=1/C22H20BrNO2/c1-25-20-11-5-17(6-12-20)22(18-7-13-21(26-2)14-8-18)24-15-16-3-9-19(23)10-4-16/h3-14H,15H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=122.243 kcal/mol

Physical Properties
Molecular Weight: 410.311 g/mol	logS: -6.51151	SlogP: 5.7703	Reactive groups: 0

Topological Properties
Globularity: 0.123851	Sterimol/B1: 2.44111	Sterimol/B2: 3.63742	Sterimol/B3: 4.3881
Sterimol/B4: 12.755	Sterimol/L: 16.2665

Surface and Volume Properties
Accessible surface: 659.875	Positive charged surface: 386.491	Negative charged surface: 273.385	Volume: 366.75
Hydrophobic surface: 628.12	Hydrophilic surface: 31.755

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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.