MMsINC Database Search


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MMsINC code: MMs00344512

Type: Ionized
Formula: C₂₂H₂₈N₃O₅+

SMILES:

O(C)c1c(OC)cc(cc1OC)C(=O)Nc1ccccc1C(=O)N1CC[NH+](CC1)C

InChI:

InChI=1/C22H27N3O5/c1-24-9-11-25(12-10-24)22(27)16-7-5-6-8-17(16)23-21(26)15-13-18(28-2)20(30-4)19(14-15)29-3/h5-8,13-14H,9-12H2,1-4H3,(H,23,26)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=132.457 kcal/mol

Physical Properties
Molecular Weight: 414.482 g/mol	logS: -3.56849	SlogP: 0.9352	Reactive groups: 0

Topological Properties
Globularity: 0.051347	Sterimol/B1: 2.1989	Sterimol/B2: 2.97224	Sterimol/B3: 4.76763
Sterimol/B4: 10.2747	Sterimol/L: 17.5822

Surface and Volume Properties
Accessible surface: 697.695	Positive charged surface: 567.058	Negative charged surface: 130.637	Volume: 404.375
Hydrophobic surface: 581.497	Hydrophilic surface: 116.198

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 5	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:

MMs00344511
ASINEX-ZINC04502798