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MMsINC code: MMs01770350

Type: Neutral
Formula: C₂₂H₂₁N₂+

SMILES:

[nH+]1c2c(n(C(C)c3ccccc3)c1Cc1ccccc1)cccc2

InChI:

InChI=1/C22H20N2/c1-17(19-12-6-3-7-13-19)24-21-15-9-8-14-20(21)23-22(24)16-18-10-4-2-5-11-18/h2-15,17H,16H2,1H3/p+1/t17-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=67.2012 kcal/mol

Physical Properties
Molecular Weight: 313.424 g/mol	logS: -5.40406	SlogP: 4.75097	Reactive groups: 0

Topological Properties
Globularity: 0.2149	Sterimol/B1: 2.16398	Sterimol/B2: 3.99842	Sterimol/B3: 5.91771
Sterimol/B4: 7.33143	Sterimol/L: 13.8408

Surface and Volume Properties
Accessible surface: 568.536	Positive charged surface: 344.823	Negative charged surface: 223.713	Volume: 335.625
Hydrophobic surface: 525.224	Hydrophilic surface: 43.312

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 0	Acid groups: 0	Basic groups: 2
Chiral centers: 1

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

MMs01770351
IBS-ZINC01473070