MMsINC Database Search


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MMsINC code: MMs00688448

Type: Neutral
Formula: C₁₉H₁₉BrN₂O₂

SMILES:

Brc1ccc(NC(=O)C2CC(=O)N(C2)c2ccc(cc2)CC)cc1

InChI:

InChI=1/C19H19BrN2O2/c1-2-13-3-9-17(10-4-13)22-12-14(11-18(22)23)19(24)21-16-7-5-15(20)6-8-16/h3-10,14H,2,11-12H2,1H3,(H,21,24)/t14-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=72.3089 kcal/mol

Physical Properties
Molecular Weight: 387.277 g/mol	logS: -5.34418	SlogP: 4.00307	Reactive groups: 0

Topological Properties
Globularity: 0.0221862	Sterimol/B1: 2.72729	Sterimol/B2: 3.76979	Sterimol/B3: 3.99411
Sterimol/B4: 5.25206	Sterimol/L: 20.8457

Surface and Volume Properties
Accessible surface: 617.602	Positive charged surface: 330.91	Negative charged surface: 286.691	Volume: 336.25
Hydrophobic surface: 523.515	Hydrophilic surface: 94.087

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.