MMsINC Database Search


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MMsINC code: MMs03348961

Type: Ionized
Formula: C₂₂H₂₆NO₃+

SMILES:

O1C=2C(C=CC(=O)C=2C[NH+](CC)CC)=C(O)C(CC)=C1c1ccccc1

InChI:

InChI=1/C22H25NO3/c1-4-16-20(25)17-12-13-19(24)18(14-23(5-2)6-3)22(17)26-21(16)15-10-8-7-9-11-15/h7-13,25H,4-6,14H2,1-3H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=50.2529 kcal/mol

Physical Properties
Molecular Weight: 352.454 g/mol	logS: -5.23627	SlogP: 2.9677	Reactive groups: 1

Topological Properties
Globularity: 0.233314	Sterimol/B1: 3.38393	Sterimol/B2: 5.52778	Sterimol/B3: 6.20338
Sterimol/B4: 7.50408	Sterimol/L: 12.9587

Surface and Volume Properties
Accessible surface: 585.766	Positive charged surface: 392.694	Negative charged surface: 187.66	Volume: 364.625
Hydrophobic surface: 450.745	Hydrophilic surface: 135.021

Pharmacophoric Properties
Hydrogen bond donors: 2	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

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Parent related molecule:

MMs03348960
PUBCHEM-ZINC05688522