MMsINC Database Search


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MMsINC code: MMs00419728

Type: Neutral
Formula: C₁₈H₁₇BrN₂O₂

SMILES:

Brc1cc(NC(=O)C2CC(=O)N(C2)c2ccccc2C)ccc1

InChI:

InChI=1/C18H17BrN2O2/c1-12-5-2-3-8-16(12)21-11-13(9-17(21)22)18(23)20-15-7-4-6-14(19)10-15/h2-8,10,13H,9,11H2,1H3,(H,20,23)/t13-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=81.8117 kcal/mol

Physical Properties
Molecular Weight: 373.25 g/mol	logS: -4.51551	SlogP: 3.74912	Reactive groups: 0

Topological Properties
Globularity: 0.0775142	Sterimol/B1: 2.40157	Sterimol/B2: 3.89315	Sterimol/B3: 5.6413
Sterimol/B4: 5.69243	Sterimol/L: 17.3343

Surface and Volume Properties
Accessible surface: 584.022	Positive charged surface: 290.415	Negative charged surface: 293.607	Volume: 319.125
Hydrophobic surface: 514.46	Hydrophilic surface: 69.562

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.