MMsINC Database Search


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MMsINC code: MMs00255661

Type: Neutral
Formula: C₂₃H₂₂N₃+

SMILES:

[nH+]1c(c([nH]c1-c1ccc(N(C)C)cc1)-c1ccccc1)-c1ccccc1

InChI:

InChI=1/C23H21N3/c1-26(2)20-15-13-19(14-16-20)23-24-21(17-9-5-3-6-10-17)22(25-23)18-11-7-4-8-12-18/h3-16H,1-2H3,(H,24,25)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=88.9299 kcal/mol

Physical Properties
Molecular Weight: 340.45 g/mol	logS: -7.36814	SlogP: 4.8958	Reactive groups: 0

Topological Properties
Globularity: 0.044162	Sterimol/B1: 2.55444	Sterimol/B2: 3.8655	Sterimol/B3: 4.85351
Sterimol/B4: 6.97414	Sterimol/L: 16.6725

Surface and Volume Properties
Accessible surface: 639.534	Positive charged surface: 433.771	Negative charged surface: 205.763	Volume: 360.375
Hydrophobic surface: 599.122	Hydrophilic surface: 40.412

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

MMs00255662
ASINEX-ZINC01672243