MMsINC Database Search


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MMsINC code: MMs00073024

Type: Neutral
Formula: C₂₀H₂₅N₂O₃+

SMILES:

O(CC(O)Cn1c2c([n+](CC)c1C)cccc2)c1ccccc1OC

InChI:

InChI=1/C20H25N2O3/c1-4-21-15(2)22(18-10-6-5-9-17(18)21)13-16(23)14-25-20-12-8-7-11-19(20)24-3/h5-12,16,23H,4,13-14H2,1-3H3/q+1/t16-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=96.7261 kcal/mol

Physical Properties
Molecular Weight: 341.431 g/mol	logS: -3.58027	SlogP: 3.23842	Reactive groups: 0

Topological Properties
Globularity: 0.100343	Sterimol/B1: 2.59079	Sterimol/B2: 4.57535	Sterimol/B3: 5.38363
Sterimol/B4: 7.96297	Sterimol/L: 17.2112

Surface and Volume Properties
Accessible surface: 628.724	Positive charged surface: 437.462	Negative charged surface: 191.262	Volume: 347.875
Hydrophobic surface: 531.625	Hydrophilic surface: 97.099

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 2
Chiral centers: 1

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.