MMsINC Database Search


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MMsINC code: MMs02306135

Type: Tautomer
Formula: C₂₀H₂₅N₃+2

SMILES:

[nH+]1c2c(ccc1N(Cc1ccccc1)CC[NH+](C)C)cccc2

InChI:

InChI=1/C20H23N3/c1-22(2)14-15-23(16-17-8-4-3-5-9-17)20-13-12-18-10-6-7-11-19(18)21-20/h3-13H,14-16H2,1-2H3/p+2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=91.8212 kcal/mol

Physical Properties
Molecular Weight: 307.441 g/mol	logS: -3.8291	SlogP: 2.0714	Reactive groups: 0

Topological Properties
Globularity: 0.0907619	Sterimol/B1: 3.03483	Sterimol/B2: 4.54596	Sterimol/B3: 4.83857
Sterimol/B4: 7.92748	Sterimol/L: 15.1326

Surface and Volume Properties
Accessible surface: 594.52	Positive charged surface: 416.594	Negative charged surface: 172.457	Volume: 337.625
Hydrophobic surface: 522.982	Hydrophilic surface: 71.538

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 0	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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Parent related molecule:

MMs02306134
NCID-ZINC01670038