MMsINC Database Search


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MMsINC code: MMs00881654

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-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=73.0632 kcal/mol

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

Topological Properties
Globularity: 0.0626936	Sterimol/B1: 2.8759	Sterimol/B2: 3.37555	Sterimol/B3: 4.18048
Sterimol/B4: 7.72035	Sterimol/L: 18.3611

Surface and Volume Properties
Accessible surface: 609.818	Positive charged surface: 313.442	Negative charged surface: 290.57	Volume: 337.875
Hydrophobic surface: 561.345	Hydrophilic surface: 48.473

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.