MMsINC Database Search


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MMsINC code: MMs00863318

Type: Neutral
Formula: C₂₂H₂₁N₂+

SMILES:

[nH+]1c2c(n(Cc3cc(ccc3)C)c1Cc1ccccc1)cccc2

InChI:

InChI=1/C22H20N2/c1-17-8-7-11-19(14-17)16-24-21-13-6-5-12-20(21)23-22(24)15-18-9-3-2-4-10-18/h2-14H,15-16H2,1H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=64.4508 kcal/mol

Physical Properties
Molecular Weight: 313.424 g/mol	logS: -5.55077	SlogP: 4.66929	Reactive groups: 0

Topological Properties
Globularity: 0.179334	Sterimol/B1: 2.60723	Sterimol/B2: 3.21395	Sterimol/B3: 4.70173
Sterimol/B4: 9.34687	Sterimol/L: 13.7265

Surface and Volume Properties
Accessible surface: 569.769	Positive charged surface: 356.793	Negative charged surface: 212.975	Volume: 335.875
Hydrophobic surface: 531.561	Hydrophilic surface: 38.208

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

MMs00863319
CHEMDIV-ZINC01149587