MMsINC Database Search


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MMsINC code: MMs00700116

Type: Neutral
Formula: C₁₇H₁₆BrNO

SMILES:

Brc1cc(ccc1)\C=C\C=N\c1ccc(OCC)cc1

InChI:

InChI=1/C17H16BrNO/c1-2-20-17-10-8-16(9-11-17)19-12-4-6-14-5-3-7-15(18)13-14/h3-13H,2H2,1H3/b6-4+,19-12+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=59.9582 kcal/mol

Physical Properties
Molecular Weight: 330.225 g/mol	logS: -5.28342	SlogP: 5.2635	Reactive groups: 0

Topological Properties
Globularity: 0.0133093	Sterimol/B1: 2.74129	Sterimol/B2: 3.18704	Sterimol/B3: 3.20474
Sterimol/B4: 5.47963	Sterimol/L: 19.2567

Surface and Volume Properties
Accessible surface: 580.481	Positive charged surface: 293.701	Negative charged surface: 286.78	Volume: 294.25
Hydrophobic surface: 527.226	Hydrophilic surface: 53.255

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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.