MMsINC Database Search


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MMsINC code: MMs02327420

Type: Neutral
Formula: C₁₉H₁₆N₂O₂

SMILES:

O=C(Nc1cc[n+]([O-])cc1)C(c1ccccc1)c1ccccc1

InChI:

InChI=1/C19H16N2O2/c22-19(20-17-11-13-21(23)14-12-17)18(15-7-3-1-4-8-15)16-9-5-2-6-10-16/h1-14,18H,(H,20,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=110.069 kcal/mol

Physical Properties
Molecular Weight: 304.349 g/mol	logS: -4.13395	SlogP: 3.0906	Reactive groups: 0

Topological Properties
Globularity: 0.151687	Sterimol/B1: 2.47122	Sterimol/B2: 3.41347	Sterimol/B3: 4.42312
Sterimol/B4: 8.79554	Sterimol/L: 14.4435

Surface and Volume Properties
Accessible surface: 553.428	Positive charged surface: 280.262	Negative charged surface: 273.165	Volume: 297.375
Hydrophobic surface: 481.795	Hydrophilic surface: 71.633

Pharmacophoric Properties
Hydrogen bond donors: 1	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.