MMsINC Database Search


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MMsINC code: MMs02227990

Type: Neutral
Formula: C₁₉H₁₇N₂O₂+

SMILES:

O(C)c1c2c(ccc1OC)c(N)c1[n+](c2)ccc2c1cccc2

InChI:

InChI=1/C19H17N2O2/c1-22-16-8-7-14-15(19(16)23-2)11-21-10-9-12-5-3-4-6-13(12)18(21)17(14)20/h3-11H,20H2,1-2H3/q+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=161.936 kcal/mol

Physical Properties
Molecular Weight: 305.357 g/mol	logS: -5.00746	SlogP: 3.3311	Reactive groups: 0

Topological Properties
Globularity: 0.0149794	Sterimol/B1: 2.29335	Sterimol/B2: 3.00473	Sterimol/B3: 3.25691
Sterimol/B4: 6.4279	Sterimol/L: 16.5716

Surface and Volume Properties
Accessible surface: 530.038	Positive charged surface: 375.796	Negative charged surface: 131.506	Volume: 293.625
Hydrophobic surface: 444.463	Hydrophilic surface: 85.575

Pharmacophoric Properties
Hydrogen bond donors: 1	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.