MMsINC Database Search


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MMsINC code: MMs00668347

Type: Neutral
Formula: C₂₂H₂₁N₂+

SMILES:

[nH+]1c2c(n(Cc3ccccc3C)c1Cc1ccccc1)cccc2

InChI:

InChI=1/C22H20N2/c1-17-9-5-6-12-19(17)16-24-21-14-8-7-13-20(21)23-22(24)15-18-10-3-2-4-11-18/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)=66.3667 kcal/mol

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

Topological Properties
Globularity: 0.208619	Sterimol/B1: 2.42126	Sterimol/B2: 4.84939	Sterimol/B3: 5.69622
Sterimol/B4: 7.70108	Sterimol/L: 14.0344

Surface and Volume Properties
Accessible surface: 559.954	Positive charged surface: 341.355	Negative charged surface: 218.599	Volume: 333.5
Hydrophobic surface: 524.881	Hydrophilic surface: 35.073

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

MMs00668348
CHEMBRIDGE-ZINC01135342