MMsINC Database Search


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MMsINC code: MMs00560244

Type: Neutral
Formula: C₁₉H₁₉BrN₂O₂

SMILES:

Brc1ccc(N2CC(CC2=O)C(=O)NCc2cc(ccc2)C)cc1

InChI:

InChI=1/C19H19BrN2O2/c1-13-3-2-4-14(9-13)11-21-19(24)15-10-18(23)22(12-15)17-7-5-16(20)6-8-17/h2-9,15H,10-12H2,1H3,(H,21,24)/t15-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=51.534 kcal/mol

Physical Properties
Molecular Weight: 387.277 g/mol	logS: -4.773	SlogP: 3.69322	Reactive groups: 0

Topological Properties
Globularity: 0.0573683	Sterimol/B1: 2.41767	Sterimol/B2: 4.00825	Sterimol/B3: 4.48759
Sterimol/B4: 5.8286	Sterimol/L: 19.6208

Surface and Volume Properties
Accessible surface: 628.696	Positive charged surface: 327.662	Negative charged surface: 301.034	Volume: 337
Hydrophobic surface: 551.82	Hydrophilic surface: 76.876

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.