MMsINC Database Search


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MMsINC code: MMs02658516

Type: Neutral
Formula: C₁₉H₂₂NO₂+

SMILES:

O(C)c1cc2c(cc1OC)CC[N+](CC)=C2c1ccccc1

InChI:

InChI=1/C19H22NO2/c1-4-20-11-10-15-12-17(21-2)18(22-3)13-16(15)19(20)14-8-6-5-7-9-14/h5-9,12-13H,4,10-11H2,1-3H3/q+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=116.866 kcal/mol

Physical Properties
Molecular Weight: 296.39 g/mol	logS: -4.03392	SlogP: 3.12967	Reactive groups: 0

Topological Properties
Globularity: 0.0964407	Sterimol/B1: 2.41722	Sterimol/B2: 3.21715	Sterimol/B3: 4.035
Sterimol/B4: 8.99944	Sterimol/L: 13.8894

Surface and Volume Properties
Accessible surface: 544.984	Positive charged surface: 419.202	Negative charged surface: 125.782	Volume: 304.75
Hydrophobic surface: 504.865	Hydrophilic surface: 40.119

Pharmacophoric Properties
Hydrogen bond donors: 0	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.