MMsINC Database Search


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MMsINC code: MMs00666503

Type: Neutral
Formula: C₁₉H₁₉BrN₂O₂

SMILES:

Brc1cc(NC(=O)C2CC(=O)N(C2)c2cc(C)c(cc2)C)ccc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=80.7421 kcal/mol

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

Topological Properties
Globularity: 0.0929237	Sterimol/B1: 3.3818	Sterimol/B2: 4.9822	Sterimol/B3: 5.00404
Sterimol/B4: 6.4819	Sterimol/L: 17.0374

Surface and Volume Properties
Accessible surface: 606.557	Positive charged surface: 314.254	Negative charged surface: 292.303	Volume: 336.125
Hydrophobic surface: 541.335	Hydrophilic surface: 65.222

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.