MMsINC Database Search


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MMsINC code: MMs00516998

Type: Neutral
Formula: C₁₈H₁₆BrFN₂O₂

SMILES:

Brc1ccc(N2CC(CC2=O)C(=O)Nc2cc(ccc2F)C)cc1

InChI:

InChI=1/C18H16BrFN2O2/c1-11-2-7-15(20)16(8-11)21-18(24)12-9-17(23)22(10-12)14-5-3-13(19)4-6-14/h2-8,12H,9-10H2,1H3,(H,21,24)/t12-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=75.63 kcal/mol

Physical Properties
Molecular Weight: 391.24 g/mol	logS: -5.12394	SlogP: 3.88822	Reactive groups: 0

Topological Properties
Globularity: 0.095314	Sterimol/B1: 2.39462	Sterimol/B2: 3.60637	Sterimol/B3: 4.17529
Sterimol/B4: 7.80347	Sterimol/L: 16.502

Surface and Volume Properties
Accessible surface: 596.356	Positive charged surface: 291.923	Negative charged surface: 304.433	Volume: 321.5
Hydrophobic surface: 533.778	Hydrophilic surface: 62.578

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.