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MMsINC code: MMs01778486

Type: Neutral
Formula: C₂₁H₁₉N₂O₂+

SMILES:

O=C(C[n+]1cc(ccc1)C(=O)NCc1ccccc1)c1ccccc1

InChI:

InChI=1/C21H18N2O2/c24-20(18-10-5-2-6-11-18)16-23-13-7-12-19(15-23)21(25)22-14-17-8-3-1-4-9-17/h1-13,15H,14,16H2/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=80.2062 kcal/mol

Physical Properties
Molecular Weight: 331.395 g/mol	logS: -4.00964	SlogP: 3.3198	Reactive groups: 0

Topological Properties
Globularity: 0.0484195	Sterimol/B1: 2.99022	Sterimol/B2: 3.68986	Sterimol/B3: 4.21007
Sterimol/B4: 4.58736	Sterimol/L: 20.5597

Surface and Volume Properties
Accessible surface: 625.157	Positive charged surface: 368.749	Negative charged surface: 256.408	Volume: 330.375
Hydrophobic surface: 522.985	Hydrophilic surface: 102.172

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.