MMsINC Database Search


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MMsINC code: MMs02238060

Type: Ionized
Formula: C₂₂H₂₆NO₃+

SMILES:

O1c2c(cccc2COCC[NH+](CC)CC)C(=O)C=C1c1ccccc1

InChI:

InChI=1/C22H25NO3/c1-3-23(4-2)13-14-25-16-18-11-8-12-19-20(24)15-21(26-22(18)19)17-9-6-5-7-10-17/h5-12,15H,3-4,13-14,16H2,1-2H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=73.8014 kcal/mol

Physical Properties
Molecular Weight: 352.454 g/mol	logS: -5.19261	SlogP: 3.0105	Reactive groups: 1

Topological Properties
Globularity: 0.074456	Sterimol/B1: 2.55649	Sterimol/B2: 3.07681	Sterimol/B3: 4.96152
Sterimol/B4: 8.97357	Sterimol/L: 16.1099

Surface and Volume Properties
Accessible surface: 659.537	Positive charged surface: 436.981	Negative charged surface: 222.555	Volume: 368.125
Hydrophobic surface: 551.614	Hydrophilic surface: 107.923

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

search links for this molecule:

Parent related molecule:

MMs02238059
NCID-ZINC01580462