MMsINC Database Search


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MMsINC code: MMs01334903

Type: Neutral
Formula: C₁₈H₁₉BrN₂O

SMILES:

Brc1ccccc1C(=O)Nc1ccccc1N1CCCCC1

InChI:

InChI=1/C18H19BrN2O/c19-15-9-3-2-8-14(15)18(22)20-16-10-4-5-11-17(16)21-12-6-1-7-13-21/h2-5,8-11H,1,6-7,12-13H2,(H,20,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=130.534 kcal/mol

Physical Properties
Molecular Weight: 359.267 g/mol	logS: -5.12682	SlogP: 4.6917	Reactive groups: 0

Topological Properties
Globularity: 0.0912699	Sterimol/B1: 2.93796	Sterimol/B2: 3.22514	Sterimol/B3: 4.45595
Sterimol/B4: 8.45129	Sterimol/L: 13.6675

Surface and Volume Properties
Accessible surface: 556	Positive charged surface: 319.138	Negative charged surface: 236.862	Volume: 314.875
Hydrophobic surface: 529.768	Hydrophilic surface: 26.232

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.