MMsINC Database Search


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MMsINC code: MMs03440015

Type: Neutral
Formula: C₁₉H₂₃N₂O₃+

SMILES:

O(C)c1cc(ccc1OC)C[n+]1c2c([nH]c1CCCO)cccc2

InChI:

InChI=1/C19H22N2O3/c1-23-17-10-9-14(12-18(17)24-2)13-21-16-7-4-3-6-15(16)20-19(21)8-5-11-22/h3-4,6-7,9-10,12,22H,5,8,11,13H2,1-2H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=87.059 kcal/mol

Physical Properties
Molecular Weight: 327.404 g/mol	logS: -3.40894	SlogP: 2.71217	Reactive groups: 0

Topological Properties
Globularity: 0.134491	Sterimol/B1: 2.18334	Sterimol/B2: 2.50088	Sterimol/B3: 4.9993
Sterimol/B4: 10.684	Sterimol/L: 13.9824

Surface and Volume Properties
Accessible surface: 589.595	Positive charged surface: 444.798	Negative charged surface: 144.797	Volume: 326.5
Hydrophobic surface: 471.052	Hydrophilic surface: 118.543

Pharmacophoric Properties
Hydrogen bond donors: 1	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.