MMsINC Database Search


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MMsINC code: MMs00504398

Type: Neutral
Formula: C₁₇H₁₇BrN₂O

SMILES:

Brc1cc(ccc1)C(=O)Nc1cc(N2CCCC2)ccc1

InChI:

InChI=1/C17H17BrN2O/c18-14-6-3-5-13(11-14)17(21)19-15-7-4-8-16(12-15)20-9-1-2-10-20/h3-8,11-12H,1-2,9-10H2,(H,19,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=129.843 kcal/mol

Physical Properties
Molecular Weight: 345.24 g/mol	logS: -4.92505	SlogP: 4.3016	Reactive groups: 0

Topological Properties
Globularity: 0.0371364	Sterimol/B1: 2.32092	Sterimol/B2: 4.4794	Sterimol/B3: 5.15773
Sterimol/B4: 5.56785	Sterimol/L: 16.5435

Surface and Volume Properties
Accessible surface: 553.515	Positive charged surface: 299.379	Negative charged surface: 254.136	Volume: 298.5
Hydrophobic surface: 501.274	Hydrophilic surface: 52.241

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.