MMsINC Database Search


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MMsINC code: MMs02500938

Type: Ionized
Formula: C₂₀H₂₆NO₄+

SMILES:

O(C)c1cc(ccc1O)CC1[NH+](CCc2c1cc(OC)c(OC)c2)C

InChI:

InChI=1/C20H25NO4/c1-21-8-7-14-11-19(24-3)20(25-4)12-15(14)16(21)9-13-5-6-17(22)18(10-13)23-2/h5-6,10-12,16,22H,7-9H2,1-4H3/p+1/t16-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=96.7359 kcal/mol

Physical Properties
Molecular Weight: 344.431 g/mol	logS: -3.03437	SlogP: 1.86804	Reactive groups: 0

Topological Properties
Globularity: 0.258048	Sterimol/B1: 2.21904	Sterimol/B2: 4.37492	Sterimol/B3: 5.04141
Sterimol/B4: 7.8874	Sterimol/L: 16.1359

Surface and Volume Properties
Accessible surface: 600.122	Positive charged surface: 499.349	Negative charged surface: 100.773	Volume: 350
Hydrophobic surface: 512.598	Hydrophilic surface: 87.524

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 1
Chiral centers: 1

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:

MMs02500937
NCID-ZINC05811607