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MMsINC code: MMs01494944

Type: Neutral
Formula: C₂₃H₁₉N₂O₃+

SMILES:

O(C(=O)c1cc2[nH+]c(n(c2cc1)-c1ccccc1)C)CC(=O)c1ccccc1

InChI:

InChI=1/C23H18N2O3/c1-16-24-20-14-18(12-13-21(20)25(16)19-10-6-3-7-11-19)23(27)28-15-22(26)17-8-4-2-5-9-17/h2-14H,15H2,1H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=90.0713 kcal/mol

Physical Properties
Molecular Weight: 371.416 g/mol	logS: -5.97133	SlogP: 3.79272	Reactive groups: 0

Topological Properties
Globularity: 0.0131651	Sterimol/B1: 2.59911	Sterimol/B2: 2.98254	Sterimol/B3: 3.31394
Sterimol/B4: 7.53909	Sterimol/L: 20.3224

Surface and Volume Properties
Accessible surface: 660.505	Positive charged surface: 376.782	Negative charged surface: 283.723	Volume: 364.25
Hydrophobic surface: 539.115	Hydrophilic surface: 121.39

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

MMs01494945
ENAMINE-ZINC03533393