MMsINC Database Search


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MMsINC code: MMs00419895

Type: Neutral
Formula: C₁₆H₁₉BrN₂O₂

SMILES:

Brc1cc(NC(=O)C2CC(=O)N(C2)C2CCCC2)ccc1

InChI:

InChI=1/C16H19BrN2O2/c17-12-4-3-5-13(9-12)18-16(21)11-8-15(20)19(10-11)14-6-1-2-7-14/h3-5,9,11,14H,1-2,6-8,10H2,(H,18,21)/t11-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=45.8437 kcal/mol

Physical Properties
Molecular Weight: 351.244 g/mol	logS: -3.4871	SlogP: 3.1787	Reactive groups: 0

Topological Properties
Globularity: 0.053728	Sterimol/B1: 3.11689	Sterimol/B2: 3.66103	Sterimol/B3: 4.48844
Sterimol/B4: 6.21338	Sterimol/L: 15.8473

Surface and Volume Properties
Accessible surface: 555.535	Positive charged surface: 310.297	Negative charged surface: 245.238	Volume: 299.875
Hydrophobic surface: 477.132	Hydrophilic surface: 78.403

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.