MMsINC Database Search


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MMsINC code: MMs03241190

Type: Neutral
Formula: C₂₃H₁₉N₂+

SMILES:

[n+]1(ccc(cc1)-c1cc(nc(c1)-c1ccccc1)-c1ccccc1)C

InChI:

InChI=1/C23H19N2/c1-25-14-12-18(13-15-25)21-16-22(19-8-4-2-5-9-19)24-23(17-21)20-10-6-3-7-11-20/h2-17H,1H3/q+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=114.734 kcal/mol

Physical Properties
Molecular Weight: 323.419 g/mol	logS: -5.95496	SlogP: 5.2663	Reactive groups: 0

Topological Properties
Globularity: 0.00277748	Sterimol/B1: 2.10276	Sterimol/B2: 2.5131	Sterimol/B3: 7.25982
Sterimol/B4: 7.25988	Sterimol/L: 15.2022

Surface and Volume Properties
Accessible surface: 602.105	Positive charged surface: 348.244	Negative charged surface: 232.056	Volume: 337.75
Hydrophobic surface: 524.297	Hydrophilic surface: 77.808

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

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.