MMsINC Database Search


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MMsINC code: MMs01787169

Type: Neutral
Formula: C₂₂H₂₅N₂O₂+

SMILES:

O(C(=O)c1ccccc1)C1CCN2C1=[N+](c1c(C2)cccc1)CCCC

InChI:

InChI=1/C22H25N2O2/c1-2-3-14-24-19-12-8-7-11-18(19)16-23-15-13-20(21(23)24)26-22(25)17-9-5-4-6-10-17/h4-12,20H,2-3,13-16H2,1H3/q+1/t20-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=74.2179 kcal/mol

Physical Properties
Molecular Weight: 349.454 g/mol	logS: -5.13865	SlogP: 4.2405	Reactive groups: 0

Topological Properties
Globularity: 0.188434	Sterimol/B1: 2.20631	Sterimol/B2: 2.31934	Sterimol/B3: 7.03261
Sterimol/B4: 9.33829	Sterimol/L: 16.0017

Surface and Volume Properties
Accessible surface: 621.749	Positive charged surface: 410.435	Negative charged surface: 211.314	Volume: 357.625
Hydrophobic surface: 548.621	Hydrophilic surface: 73.128

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	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: no related molecules available.