MMsINC Database Search


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MMsINC code: MMs00732832

Type: Neutral
Formula: C₁₈H₁₇BrN₂O₂

SMILES:

Brc1ccc(NC(=O)C2CC(=O)N(C2)c2ccccc2)cc1C

InChI:

InChI=1/C18H17BrN2O2/c1-12-9-14(7-8-16(12)19)20-18(23)13-10-17(22)21(11-13)15-5-3-2-4-6-15/h2-9,13H,10-11H2,1H3,(H,20,23)/t13-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=77.8561 kcal/mol

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

Topological Properties
Globularity: 0.0671627	Sterimol/B1: 3.36272	Sterimol/B2: 4.04369	Sterimol/B3: 4.97035
Sterimol/B4: 5.17476	Sterimol/L: 16.7895

Surface and Volume Properties
Accessible surface: 574.151	Positive charged surface: 295.915	Negative charged surface: 278.237	Volume: 317.5
Hydrophobic surface: 510.872	Hydrophilic surface: 63.279

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.