MMsINC Database Search


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MMsINC code: MMs02190936

Type: Neutral
Formula: C₂₂H₁₈NO₂+

SMILES:

O1c2c(OC(\C=C\c3[n+](cccc3)C)=C1c1ccccc1)cccc2

InChI:

InChI=1/C22H18NO2/c1-23-16-8-7-11-18(23)14-15-21-22(17-9-3-2-4-10-17)25-20-13-6-5-12-19(20)24-21/h2-16H,1H3/q+1/b15-14+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=122.33 kcal/mol

Physical Properties
Molecular Weight: 328.391 g/mol	logS: -5.71784	SlogP: 4.7237	Reactive groups: 0

Topological Properties
Globularity: 0.0391782	Sterimol/B1: 2.337	Sterimol/B2: 3.24347	Sterimol/B3: 3.51185
Sterimol/B4: 10.5071	Sterimol/L: 16.0305

Surface and Volume Properties
Accessible surface: 594.426	Positive charged surface: 372.447	Negative charged surface: 221.979	Volume: 329.375
Hydrophobic surface: 550.364	Hydrophilic surface: 44.062

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 0	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

MMs02190937
NANOSIN-ZINC00230471