MMsINC Database Search


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MMsINC code: MMs02219876

Type: Ionized
Formula: C₂₁H₂₆NO₄+

SMILES:

O(C)c1cc2C3[NH+](CCc2cc1OC)CCc1cc(OC)c(OC)cc13

InChI:

InChI=1/C21H25NO4/c1-23-17-9-13-5-7-22-8-6-14-10-18(24-2)20(26-4)12-16(14)21(22)15(13)11-19(17)25-3/h9-12,21H,5-8H2,1-4H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=121.162 kcal/mol

Physical Properties
Molecular Weight: 356.442 g/mol	logS: -3.5691	SlogP: 1.90294	Reactive groups: 0

Topological Properties
Globularity: 0.117569	Sterimol/B1: 3.13029	Sterimol/B2: 4.92942	Sterimol/B3: 5.13816
Sterimol/B4: 7.15481	Sterimol/L: 16.5752

Surface and Volume Properties
Accessible surface: 610.013	Positive charged surface: 526.865	Negative charged surface: 83.1487	Volume: 356
Hydrophobic surface: 561.69	Hydrophilic surface: 48.323

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 4	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:

MMs02219875
NCID-ZINC01556430