MMsINC Database Search


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MMsINC code: MMs00681379

Type: Neutral
Formula: C₁₉H₁₉BrN₂O₂

SMILES:

Brc1ccc(N2CC(CC2=O)C(=O)Nc2cc(cc(c2)C)C)cc1

InChI:

InChI=1/C19H19BrN2O2/c1-12-7-13(2)9-16(8-12)21-19(24)14-10-18(23)22(11-14)17-5-3-15(20)4-6-17/h3-9,14H,10-11H2,1-2H3,(H,21,24)/t14-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=73.8209 kcal/mol

Physical Properties
Molecular Weight: 387.277 g/mol	logS: -5.30288	SlogP: 4.05754	Reactive groups: 0

Topological Properties
Globularity: 0.109794	Sterimol/B1: 2.61607	Sterimol/B2: 3.63699	Sterimol/B3: 5.87081
Sterimol/B4: 6.24882	Sterimol/L: 17.3369

Surface and Volume Properties
Accessible surface: 617.59	Positive charged surface: 323.563	Negative charged surface: 294.027	Volume: 332.625
Hydrophobic surface: 551.874	Hydrophilic surface: 65.716

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.