MMsINC Database Search


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MMsINC code: MMs00688520

Type: Neutral
Formula: C₁₉H₁₉BrN₂O₂

SMILES:

Brc1ccc(NC(=O)C2CC(=O)N(C2)c2cc(ccc2C)C)cc1

InChI:

InChI=1/C19H19BrN2O2/c1-12-3-4-13(2)17(9-12)22-11-14(10-18(22)23)19(24)21-16-7-5-15(20)6-8-16/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)=85.2884 kcal/mol

Physical Properties
Molecular Weight: 387.277 g/mol	logS: -4.98943	SlogP: 4.05754	Reactive groups: 0

Topological Properties
Globularity: 0.0426228	Sterimol/B1: 1.98257	Sterimol/B2: 3.22389	Sterimol/B3: 4.14113
Sterimol/B4: 8.52439	Sterimol/L: 16.6967

Surface and Volume Properties
Accessible surface: 605.079	Positive charged surface: 310.005	Negative charged surface: 295.074	Volume: 336
Hydrophobic surface: 540.601	Hydrophilic surface: 64.478

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.