MMsINC Database Search


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MMsINC code: MMs02190937

Type: Tautomer
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)=136.948 kcal/mol

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

Topological Properties
Globularity: 0.15484	Sterimol/B1: 2.24062	Sterimol/B2: 3.04672	Sterimol/B3: 5.83908
Sterimol/B4: 8.60944	Sterimol/L: 14.6659

Surface and Volume Properties
Accessible surface: 555.765	Positive charged surface: 357.362	Negative charged surface: 198.402	Volume: 327.125
Hydrophobic surface: 526.44	Hydrophilic surface: 29.325

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

search links for this molecule:

Parent related molecule:

MMs02190936
NANOSIN-ZINC00230471