MMsINC Database Search


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MMsINC code: MMs00660112

Type: Neutral
Formula: C₁₇H₁₆BrClN₂O

SMILES:

Brc1cc(ccc1)C(=O)Nc1cc(Cl)c(N2CCCC2)cc1

InChI:

InChI=1/C17H16BrClN2O/c18-13-5-3-4-12(10-13)17(22)20-14-6-7-16(15(19)11-14)21-8-1-2-9-21/h3-7,10-11H,1-2,8-9H2,(H,20,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=131.479 kcal/mol

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

Topological Properties
Globularity: 0.0327343	Sterimol/B1: 2.45278	Sterimol/B2: 3.35463	Sterimol/B3: 3.36894
Sterimol/B4: 6.75986	Sterimol/L: 17.2714

Surface and Volume Properties
Accessible surface: 581.136	Positive charged surface: 288.284	Negative charged surface: 292.852	Volume: 312.875
Hydrophobic surface: 528.238	Hydrophilic surface: 52.898

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.