MMsINC Database Search


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MMsINC code: MMs00074482

Type: Neutral
Formula: C₂₀H₂₅N₂O₂+

SMILES:

O(CC(O)Cn1c2c([n+](C)c1CCC)cccc2)c1ccccc1

InChI:

InChI=1/C20H25N2O2/c1-3-9-20-21(2)18-12-7-8-13-19(18)22(20)14-16(23)15-24-17-10-5-4-6-11-17/h4-8,10-13,16,23H,3,9,14-15H2,1-2H3/q+1/t16-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=77.4566 kcal/mol

Physical Properties
Molecular Weight: 325.432 g/mol	logS: -3.91967	SlogP: 3.48377	Reactive groups: 0

Topological Properties
Globularity: 0.074585	Sterimol/B1: 2.09765	Sterimol/B2: 2.9387	Sterimol/B3: 4.56846
Sterimol/B4: 10.539	Sterimol/L: 16.6947

Surface and Volume Properties
Accessible surface: 610.269	Positive charged surface: 406.626	Negative charged surface: 203.643	Volume: 339.25
Hydrophobic surface: 512.208	Hydrophilic surface: 98.061

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.