MMsINC Database Search


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MMsINC code: MMs00667638

Type: Neutral
Formula: C₁₇H₁₆BrClN₂O

SMILES:

Brc1cc(C(=O)Nc2ccccc2N2CCCC2)c(Cl)cc1

InChI:

InChI=1/C17H16BrClN2O/c18-12-7-8-14(19)13(11-12)17(22)20-15-5-1-2-6-16(15)21-9-3-4-10-21/h1-2,5-8,11H,3-4,9-10H2,(H,20,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=137.635 kcal/mol

Physical Properties
Molecular Weight: 379.685 g/mol	logS: -5.65934	SlogP: 4.955	Reactive groups: 0

Topological Properties
Globularity: 0.0704374	Sterimol/B1: 2.56212	Sterimol/B2: 3.09667	Sterimol/B3: 3.78106
Sterimol/B4: 9.18998	Sterimol/L: 13.939

Surface and Volume Properties
Accessible surface: 574.192	Positive charged surface: 287.508	Negative charged surface: 286.684	Volume: 315.875
Hydrophobic surface: 536.415	Hydrophilic surface: 37.777

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 0
Chiral centers: 0

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.