MMsINC Database Search


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MMsINC code: MMs01721110

Type: Neutral
Formula: C₁₉H₂₁BrN₂O₂

SMILES:

Brc1ccc(cc1)C(=O)NC(C(C)C)C(=O)Nc1ccc(cc1)C

InChI:

InChI=1/C19H21BrN2O2/c1-12(2)17(19(24)21-16-10-4-13(3)5-11-16)22-18(23)14-6-8-15(20)9-7-14/h4-12,17H,1-3H3,(H,21,24)(H,22,23)/t17-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=91.2556 kcal/mol

Physical Properties
Molecular Weight: 389.293 g/mol	logS: -5.8225	SlogP: 4.15062	Reactive groups: 0

Topological Properties
Globularity: 0.0527851	Sterimol/B1: 3.47092	Sterimol/B2: 3.66731	Sterimol/B3: 3.81375
Sterimol/B4: 7.20112	Sterimol/L: 18.5806

Surface and Volume Properties
Accessible surface: 622.991	Positive charged surface: 316.603	Negative charged surface: 306.388	Volume: 344.25
Hydrophobic surface: 535.644	Hydrophilic surface: 87.347

Pharmacophoric Properties
Hydrogen bond donors: 2	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.