MMsINC Database Search


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MMsINC code: MMs00156745

Type: Neutral
Formula: C₁₇H₁₆BrClN₂O

SMILES:

Brc1ccccc1C(=O)N1CCN(CC1)c1cc(Cl)ccc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=143.447 kcal/mol

Physical Properties
Molecular Weight: 379.685 g/mol	logS: -5.12029	SlogP: 4.0649	Reactive groups: 0

Topological Properties
Globularity: 0.0912629	Sterimol/B1: 2.52182	Sterimol/B2: 4.74793	Sterimol/B3: 5.60124
Sterimol/B4: 6.29281	Sterimol/L: 15.1917

Surface and Volume Properties
Accessible surface: 555.351	Positive charged surface: 269.969	Negative charged surface: 285.382	Volume: 313.125
Hydrophobic surface: 518.136	Hydrophilic surface: 37.215

Pharmacophoric Properties
Hydrogen bond donors: 0	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.