MMsINC Database Search


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MMsINC code: MMs01411566

Type: Neutral
Formula: C₁₅H₁₉N₂O₃+

SMILES:

O(C)c1c(OC)cc(Nc2[n+](cccc2)C)cc1OC

InChI:

InChI=1/C15H18N2O3/c1-17-8-6-5-7-14(17)16-11-9-12(18-2)15(20-4)13(10-11)19-3/h5-10H,1-4H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=125.09 kcal/mol

Physical Properties
Molecular Weight: 275.328 g/mol	logS: -2.07908	SlogP: 2.6397	Reactive groups: 0

Topological Properties
Globularity: 0.0869261	Sterimol/B1: 2.50634	Sterimol/B2: 3.43404	Sterimol/B3: 4.87146
Sterimol/B4: 7.82548	Sterimol/L: 14.3001

Surface and Volume Properties
Accessible surface: 519.9	Positive charged surface: 439.929	Negative charged surface: 79.9708	Volume: 272.875
Hydrophobic surface: 444.848	Hydrophilic surface: 75.052

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	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: no related molecules available.