MMsINC Database Search


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MMsINC code: MMs02918213

Type: Neutral
Formula: C₂₃H₂₃BrN₂O

SMILES:

Brc1cc2c(nc(cc2C(=O)N2CCCC2)-c2ccc(cc2)C(C)C)cc1

InChI:

InChI=1/C23H23BrN2O/c1-15(2)16-5-7-17(8-6-16)22-14-20(23(27)26-11-3-4-12-26)19-13-18(24)9-10-21(19)25-22/h5-10,13-15H,3-4,11-12H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=97.036 kcal/mol

Physical Properties
Molecular Weight: 423.354 g/mol	logS: -7.55587	SlogP: 6.0237	Reactive groups: 0

Topological Properties
Globularity: 0.0513213	Sterimol/B1: 2.45819	Sterimol/B2: 4.66991	Sterimol/B3: 5.39454
Sterimol/B4: 7.89615	Sterimol/L: 17.0477

Surface and Volume Properties
Accessible surface: 667.626	Positive charged surface: 373.51	Negative charged surface: 282.184	Volume: 384.875
Hydrophobic surface: 579.393	Hydrophilic surface: 88.233

Pharmacophoric Properties
Hydrogen bond donors: 0	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.