MMsINC Database Search


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MMsINC code: MMs00548945

Type: Neutral
Formula: C₁₇H₁₄BrClN₂O₂

SMILES:

Brc1ccc(N2CC(CC2=O)C(=O)Nc2cc(Cl)ccc2)cc1

InChI:

InChI=1/C17H14BrClN2O2/c18-12-4-6-15(7-5-12)21-10-11(8-16(21)22)17(23)20-14-3-1-2-13(19)9-14/h1-7,9,11H,8,10H2,(H,20,23)/t11-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=67.7766 kcal/mol

Physical Properties
Molecular Weight: 393.668 g/mol	logS: -5.08933	SlogP: 4.0941	Reactive groups: 0

Topological Properties
Globularity: 0.026181	Sterimol/B1: 2.20982	Sterimol/B2: 3.74767	Sterimol/B3: 4.08296
Sterimol/B4: 6.01953	Sterimol/L: 18.7503

Surface and Volume Properties
Accessible surface: 586.96	Positive charged surface: 254.289	Negative charged surface: 332.671	Volume: 315.125
Hydrophobic surface: 515.562	Hydrophilic surface: 71.398

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.