MMsINC Database Search


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MMsINC code: MMs02921968

Type: Neutral
Formula: C₂₂H₂₃BrN₂O

SMILES:

Brc1cc(ccc1)-c1nc2c(cccc2)c(c1)C(=O)N(C(C)C)C(C)C

InChI:

InChI=1/C22H23BrN2O/c1-14(2)25(15(3)4)22(26)19-13-21(16-8-7-9-17(23)12-16)24-20-11-6-5-10-18(19)20/h5-15H,1-4H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=99.442 kcal/mol

Physical Properties
Molecular Weight: 411.343 g/mol	logS: -6.80797	SlogP: 5.9233	Reactive groups: 0

Topological Properties
Globularity: 0.128102	Sterimol/B1: 2.14638	Sterimol/B2: 4.91188	Sterimol/B3: 6.54842
Sterimol/B4: 9.20414	Sterimol/L: 15.0718

Surface and Volume Properties
Accessible surface: 615.539	Positive charged surface: 304.065	Negative charged surface: 303.518	Volume: 375
Hydrophobic surface: 512.237	Hydrophilic surface: 103.302

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.