MMsINC Database Search


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MMsINC code: MMs03424563

Type: Neutral
Formula: C₁₉H₂₃N₂O+

SMILES:

O(C)c1ccc(cc1)Cc1[n+](c2c([nH]1)cccc2)CCCC

InChI:

InChI=1/C19H22N2O/c1-3-4-13-21-18-8-6-5-7-17(18)20-19(21)14-15-9-11-16(22-2)12-10-15/h5-12H,3-4,13-14H2,1-2H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=67.1588 kcal/mol

Physical Properties
Molecular Weight: 295.406 g/mol	logS: -4.40353	SlogP: 4.12127	Reactive groups: 0

Topological Properties
Globularity: 0.108637	Sterimol/B1: 2.42726	Sterimol/B2: 3.64971	Sterimol/B3: 3.80433
Sterimol/B4: 10.2597	Sterimol/L: 15.5103

Surface and Volume Properties
Accessible surface: 576.737	Positive charged surface: 404.329	Negative charged surface: 172.407	Volume: 312.25
Hydrophobic surface: 502.503	Hydrophilic surface: 74.234

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	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.