MMsINC Database Search


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MMsINC code: MMs03021175

Type: Ionized
Formula: C₂₂H₂₇N₂O₃+

SMILES:

o1c(c(nc1C[NH+](CC(O)C)CC(O)C)-c1ccccc1)-c1ccccc1

InChI:

InChI=1/C22H26N2O3/c1-16(25)13-24(14-17(2)26)15-20-23-21(18-9-5-3-6-10-18)22(27-20)19-11-7-4-8-12-19/h3-12,16-17,25-26H,13-15H2,1-2H3/p+1/t16-,17+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=84.5042 kcal/mol

Physical Properties
Molecular Weight: 367.469 g/mol	logS: -4.91799	SlogP: 2.4215	Reactive groups: 0

Topological Properties
Globularity: 0.118117	Sterimol/B1: 2.52376	Sterimol/B2: 4.44384	Sterimol/B3: 5.64298
Sterimol/B4: 8.16072	Sterimol/L: 15.5589

Surface and Volume Properties
Accessible surface: 672.687	Positive charged surface: 443.876	Negative charged surface: 228.811	Volume: 377
Hydrophobic surface: 526.446	Hydrophilic surface: 146.241

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 1
Chiral centers: 2

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:

MMs03021174
PUBCHEM-ZINC03609104