MMsINC Database Search


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MMsINC code: MMs00157406

Type: Neutral
Formula: C₁₇H₁₆BrClN₂O

SMILES:

Brc1ccc(cc1)C(=O)N1CCN(CC1)c1cc(Cl)ccc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=145.796 kcal/mol

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

Topological Properties
Globularity: 0.0803329	Sterimol/B1: 2.60328	Sterimol/B2: 3.64072	Sterimol/B3: 3.84024
Sterimol/B4: 6.38549	Sterimol/L: 16.9321

Surface and Volume Properties
Accessible surface: 566.226	Positive charged surface: 261.73	Negative charged surface: 304.496	Volume: 311
Hydrophobic surface: 521.699	Hydrophilic surface: 44.527

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.