MMsINC Database Search


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MMsINC code: MMs00691823

Type: Neutral
Formula: C₂₂H₂₁N₂+

SMILES:

[n+]1(c2c(n(Cc3ccccc3)c1C)cccc2)Cc1ccccc1

InChI:

InChI=1/C22H21N2/c1-18-23(16-19-10-4-2-5-11-19)21-14-8-9-15-22(21)24(18)17-20-12-6-3-7-13-20/h2-15H,16-17H2,1H3/q+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=76.4594 kcal/mol

Physical Properties
Molecular Weight: 313.424 g/mol	logS: -5.0963	SlogP: 4.86662	Reactive groups: 0

Topological Properties
Globularity: 0.0904885	Sterimol/B1: 2.18233	Sterimol/B2: 3.7859	Sterimol/B3: 3.8048
Sterimol/B4: 8.3931	Sterimol/L: 15.7129

Surface and Volume Properties
Accessible surface: 559.673	Positive charged surface: 324.894	Negative charged surface: 234.779	Volume: 333
Hydrophobic surface: 527.155	Hydrophilic surface: 32.518

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: no related molecules available.