MMsINC Database Search


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MMsINC code: MMs03366617

Type: Neutral
Formula: C₂₀H₂₆N₃O₂+

SMILES:

O(C)c1cc(ccc1OC)CNc1[n+](c2c([nH]1)cccc2)CCCC

InChI:

InChI=1/C20H25N3O2/c1-4-5-12-23-17-9-7-6-8-16(17)22-20(23)21-14-15-10-11-18(24-2)19(13-15)25-3/h6-11,13H,4-5,12,14H2,1-3H3,(H,21,22)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=45.5687 kcal/mol

Physical Properties
Molecular Weight: 340.447 g/mol	logS: -4.98526	SlogP: 4.4176	Reactive groups: 0

Topological Properties
Globularity: 0.113995	Sterimol/B1: 2.39874	Sterimol/B2: 3.9462	Sterimol/B3: 4.84436
Sterimol/B4: 9.83241	Sterimol/L: 17.4785

Surface and Volume Properties
Accessible surface: 658.302	Positive charged surface: 501.273	Negative charged surface: 157.029	Volume: 351.25
Hydrophobic surface: 561.429	Hydrophilic surface: 96.873

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 3
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.