MMsINC Database Search


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MMsINC code: MMs01945673

Type: Neutral
Formula: C₁₉H₁₈BrNO₂

SMILES:

Brc1cc(\N=C\c2ccc(OCC=3CCOCC=3)cc2)ccc1

InChI:

InChI=1/C19H18BrNO2/c20-17-2-1-3-18(12-17)21-13-15-4-6-19(7-5-15)23-14-16-8-10-22-11-9-16/h1-8,12-13H,9-11,14H2/b21-13+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=71.9313 kcal/mol

Physical Properties
Molecular Weight: 372.262 g/mol	logS: -5.1392	SlogP: 4.9252	Reactive groups: 0

Topological Properties
Globularity: 0.0153664	Sterimol/B1: 2.097	Sterimol/B2: 2.3145	Sterimol/B3: 4.26339
Sterimol/B4: 5.78823	Sterimol/L: 19.5955

Surface and Volume Properties
Accessible surface: 620.406	Positive charged surface: 359.54	Negative charged surface: 260.866	Volume: 329.375
Hydrophobic surface: 552.465	Hydrophilic surface: 67.941

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	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.