MMsINC Database Search


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MMsINC code: MMs03434129

Type: Neutral
Formula: C₂₂H₂₃N₂O+

SMILES:

O(Cc1[n+](c2c([nH]1)cccc2)CCCC)c1cc2c(cc1)cccc2

InChI:

InChI=1/C22H22N2O/c1-2-3-14-24-21-11-7-6-10-20(21)23-22(24)16-25-19-13-12-17-8-4-5-9-18(17)15-19/h4-13,15H,2-3,14,16H2,1H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=79.2452 kcal/mol

Physical Properties
Molecular Weight: 331.439 g/mol	logS: -6.24638	SlogP: 5.5205	Reactive groups: 0

Topological Properties
Globularity: 0.0283318	Sterimol/B1: 2.10542	Sterimol/B2: 2.51398	Sterimol/B3: 4.15231
Sterimol/B4: 10.2415	Sterimol/L: 17.8208

Surface and Volume Properties
Accessible surface: 623.745	Positive charged surface: 395.229	Negative charged surface: 218.429	Volume: 344
Hydrophobic surface: 544.535	Hydrophilic surface: 79.21

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.