MMsINC Database Search


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MMsINC code: MMs00624483

Type: Neutral
Formula: C₁₇H₁₇BrN₂O

SMILES:

Brc1ccc(cc1)C(=O)Nc1ccccc1N1CCCC1

InChI:

InChI=1/C17H17BrN2O/c18-14-9-7-13(8-10-14)17(21)19-15-5-1-2-6-16(15)20-11-3-4-12-20/h1-2,5-10H,3-4,11-12H2,(H,19,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=130.936 kcal/mol

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

Topological Properties
Globularity: 0.0659667	Sterimol/B1: 2.56386	Sterimol/B2: 3.02187	Sterimol/B3: 3.67343
Sterimol/B4: 8.259	Sterimol/L: 15.2127

Surface and Volume Properties
Accessible surface: 554.612	Positive charged surface: 300.261	Negative charged surface: 254.351	Volume: 298.25
Hydrophobic surface: 507.366	Hydrophilic surface: 47.246

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.