MMsINC Database Search


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MMsINC code: MMs00375366

Type: Neutral
Formula: C₁₈H₁₆BrClN₂O₂

SMILES:

Brc1ccc(N2CC(CC2=O)C(=O)Nc2cc(Cl)ccc2C)cc1

InChI:

InChI=1/C18H16BrClN2O2/c1-11-2-5-14(20)9-16(11)21-18(24)12-8-17(23)22(10-12)15-6-3-13(19)4-7-15/h2-7,9,12H,8,10H2,1H3,(H,21,24)/t12-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=72.8182 kcal/mol

Physical Properties
Molecular Weight: 407.695 g/mol	logS: -5.2498	SlogP: 4.40252	Reactive groups: 0

Topological Properties
Globularity: 0.0502334	Sterimol/B1: 2.23867	Sterimol/B2: 2.30303	Sterimol/B3: 4.54172
Sterimol/B4: 7.50847	Sterimol/L: 18.7791

Surface and Volume Properties
Accessible surface: 606.346	Positive charged surface: 274.166	Negative charged surface: 332.18	Volume: 332.5
Hydrophobic surface: 544.436	Hydrophilic surface: 61.91

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.