MMsINC Database Search


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MMsINC code: MMs01760169

Type: Neutral
Formula: C₂₁H₂₁N₂+

SMILES:

[nH+]1c2c(n(Cc3c4c(ccc3)cccc4)c1CCC)cccc2

InChI:

InChI=1/C21H20N2/c1-2-8-21-22-19-13-5-6-14-20(19)23(21)15-17-11-7-10-16-9-3-4-12-18(16)17/h3-7,9-14H,2,8,15H2,1H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=54.2847 kcal/mol

Physical Properties
Molecular Weight: 301.413 g/mol	logS: -6.02926	SlogP: 4.87577	Reactive groups: 0

Topological Properties
Globularity: 0.237027	Sterimol/B1: 2.54818	Sterimol/B2: 2.84187	Sterimol/B3: 5.1967
Sterimol/B4: 8.81225	Sterimol/L: 13.5931

Surface and Volume Properties
Accessible surface: 537.249	Positive charged surface: 341.832	Negative charged surface: 190.029	Volume: 319.375
Hydrophobic surface: 476.888	Hydrophilic surface: 60.361

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

MMs01760170
IBS-ZINC01006278