MMsINC Database Search


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MMsINC code: MMs00585578

Type: Neutral
Formula: C₁₆H₁₆BrNO

SMILES:

Brc1cc(\N=C\c2ccc(OCC)cc2)ccc1C

InChI:

InChI=1/C16H16BrNO/c1-3-19-15-8-5-13(6-9-15)11-18-14-7-4-12(2)16(17)10-14/h4-11H,3H2,1-2H3/b18-11+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=60.6302 kcal/mol

Physical Properties
Molecular Weight: 318.214 g/mol	logS: -4.93807	SlogP: 4.90682	Reactive groups: 0

Topological Properties
Globularity: 0.0178081	Sterimol/B1: 2.88816	Sterimol/B2: 3.23403	Sterimol/B3: 3.29564
Sterimol/B4: 4.93631	Sterimol/L: 17.9987

Surface and Volume Properties
Accessible surface: 551.993	Positive charged surface: 303.036	Negative charged surface: 248.957	Volume: 286
Hydrophobic surface: 504.375	Hydrophilic surface: 47.618

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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.