MMsINC Database Search


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MMsINC code: MMs00678013

Type: Neutral
Formula: C₁₇H₁₆BrClN₂O

SMILES:

Brc1ccccc1C(=O)Nc1cc(Cl)c(N2CCCC2)cc1

InChI:

InChI=1/C17H16BrClN2O/c18-14-6-2-1-5-13(14)17(22)20-12-7-8-16(15(19)11-12)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)=144.824 kcal/mol

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

Topological Properties
Globularity: 0.0359208	Sterimol/B1: 2.49015	Sterimol/B2: 3.44705	Sterimol/B3: 3.47263
Sterimol/B4: 6.51547	Sterimol/L: 17.2809

Surface and Volume Properties
Accessible surface: 564.871	Positive charged surface: 296.691	Negative charged surface: 268.18	Volume: 313
Hydrophobic surface: 522.961	Hydrophilic surface: 41.91

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.