MMsINC Database Search


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MMsINC code: MMs02921957

Type: Neutral
Formula: C₂₁H₁₉BrN₂O

SMILES:

Brc1cc2c(nc(cc2C(=O)NCC=C)-c2ccc(cc2)CC)cc1

InChI:

InChI=1/C21H19BrN2O/c1-3-11-23-21(25)18-13-20(15-7-5-14(4-2)6-8-15)24-19-10-9-16(22)12-17(18)19/h3,5-10,12-13H,1,4,11H2,2H3,(H,23,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=77.794 kcal/mol

Physical Properties
Molecular Weight: 395.3 g/mol	logS: -7.09049	SlogP: 5.14247	Reactive groups: 0

Topological Properties
Globularity: 0.0232753	Sterimol/B1: 2.03457	Sterimol/B2: 3.68411	Sterimol/B3: 6.59247
Sterimol/B4: 8.20284	Sterimol/L: 16.5205

Surface and Volume Properties
Accessible surface: 650.604	Positive charged surface: 320.379	Negative charged surface: 319.868	Volume: 354.875
Hydrophobic surface: 513.235	Hydrophilic surface: 137.369

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.