MMsINC Database Search


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MMsINC code: MMs00696111

Type: Neutral
Formula: C₂₀H₁₇N₂O₂+

SMILES:

O=C(C[n+]1cc(ccc1)C(=O)Nc1ccccc1)c1ccccc1

InChI:

InChI=1/C20H16N2O2/c23-19(16-8-3-1-4-9-16)15-22-13-7-10-17(14-22)20(24)21-18-11-5-2-6-12-18/h1-14H,15H2/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=100.742 kcal/mol

Physical Properties
Molecular Weight: 317.368 g/mol	logS: -4.0656	SlogP: 3.3757	Reactive groups: 0

Topological Properties
Globularity: 0.0379842	Sterimol/B1: 3.43389	Sterimol/B2: 3.53807	Sterimol/B3: 3.86356
Sterimol/B4: 7.13091	Sterimol/L: 18.9295

Surface and Volume Properties
Accessible surface: 589.66	Positive charged surface: 339.718	Negative charged surface: 249.942	Volume: 313.125
Hydrophobic surface: 497.918	Hydrophilic surface: 91.742

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 1
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.