MMsINC Database Search


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MMsINC code: MMs02720559

Type: Neutral
Formula: C₂₁H₂₁BrN₂O

SMILES:

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

InChI:

InChI=1/C21H21BrN2O/c1-13(2)12-23-21(25)18-11-20(15-6-4-14(3)5-7-15)24-19-9-8-16(22)10-17(18)19/h4-11,13H,12H2,1-3H3,(H,23,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=81.9002 kcal/mol

Physical Properties
Molecular Weight: 397.316 g/mol	logS: -6.80979	SlogP: 5.35852	Reactive groups: 0

Topological Properties
Globularity: 0.0213828	Sterimol/B1: 2.36068	Sterimol/B2: 2.74196	Sterimol/B3: 3.34986
Sterimol/B4: 12.0444	Sterimol/L: 15.6368

Surface and Volume Properties
Accessible surface: 651.911	Positive charged surface: 329.703	Negative charged surface: 311.587	Volume: 359.625
Hydrophobic surface: 559.297	Hydrophilic surface: 92.614

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.