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MMsINC code: MMs00699407

Type: Neutral
Formula: C₂₀H₁₇N₂O₂+

SMILES:

O=C(C[n+]1cc(ccc1)C(=O)N)c1ccc(cc1)-c1ccccc1

InChI:

InChI=1/C20H16N2O2/c21-20(24)18-7-4-12-22(13-18)14-19(23)17-10-8-16(9-11-17)15-5-2-1-3-6-15/h1-13H,14H2,(H-,21,24)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=98.5621 kcal/mol

Physical Properties
Molecular Weight: 317.368 g/mol	logS: -4.77411	SlogP: 2.8893	Reactive groups: 0

Topological Properties
Globularity: 0.0486663	Sterimol/B1: 3.47018	Sterimol/B2: 3.63395	Sterimol/B3: 4.01243
Sterimol/B4: 4.55788	Sterimol/L: 19.3685

Surface and Volume Properties
Accessible surface: 580.499	Positive charged surface: 317.902	Negative charged surface: 251.526	Volume: 311.75
Hydrophobic surface: 423.575	Hydrophilic surface: 156.924

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.