MMsINC Database Search


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MMsINC code: MMs03435297

Type: Neutral
Formula: C₂₂H₂₉N₂O₂+

SMILES:

O(Cc1[n+](c2c([nH]1)cccc2)CCOCC)c1ccc(cc1)C(C)(C)C

InChI:

InChI=1/C22H28N2O2/c1-5-25-15-14-24-20-9-7-6-8-19(20)23-21(24)16-26-18-12-10-17(11-13-18)22(2,3)4/h6-13H,5,14-16H2,1-4H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=101.852 kcal/mol

Physical Properties
Molecular Weight: 353.486 g/mol	logS: -5.81373	SlogP: 4.9012	Reactive groups: 0

Topological Properties
Globularity: 0.0364172	Sterimol/B1: 2.21905	Sterimol/B2: 3.38457	Sterimol/B3: 3.62478
Sterimol/B4: 11.5841	Sterimol/L: 17.9293

Surface and Volume Properties
Accessible surface: 674.809	Positive charged surface: 469.85	Negative charged surface: 204.959	Volume: 374.5
Hydrophobic surface: 539.488	Hydrophilic surface: 135.321

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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.