MMsINC Database Search


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MMsINC code: MMs00881653

Type: Neutral
Formula: C₁₉H₂₁BrN₂O

SMILES:

Brc1ccc(NCC(O)Cn2c3c(cccc3)c(C)c2C)cc1

InChI:

InChI=1/C19H21BrN2O/c1-13-14(2)22(19-6-4-3-5-18(13)19)12-17(23)11-21-16-9-7-15(20)8-10-16/h3-10,17,21,23H,11-12H2,1-2H3/t17-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=72.9923 kcal/mol

Physical Properties
Molecular Weight: 373.294 g/mol	logS: -4.5213	SlogP: 4.76004	Reactive groups: 0

Topological Properties
Globularity: 0.0633567	Sterimol/B1: 3.06757	Sterimol/B2: 3.41239	Sterimol/B3: 4.16555
Sterimol/B4: 7.56269	Sterimol/L: 18.2245

Surface and Volume Properties
Accessible surface: 609.508	Positive charged surface: 314.165	Negative charged surface: 289.536	Volume: 336
Hydrophobic surface: 561.406	Hydrophilic surface: 48.102

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 0
Chiral centers: 1

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.