MMsINC Database Search


	Search \| Help \| MolPaint \| Roadmap \| Credits \| Feedback

MMsINC code: MMs00344511

Type: Neutral
Formula: C₂₂H₂₇N₃O₅

SMILES:

O(C)c1c(OC)cc(cc1OC)C(=O)Nc1ccccc1C(=O)N1CCN(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)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=163.164 kcal/mol

Physical Properties
Molecular Weight: 413.474 g/mol	logS: -3.59288	SlogP: 2.3523	Reactive groups: 0

Topological Properties
Globularity: 0.0542489	Sterimol/B1: 2.23435	Sterimol/B2: 3.18894	Sterimol/B3: 5.10855
Sterimol/B4: 9.64718	Sterimol/L: 16.9518

Surface and Volume Properties
Accessible surface: 680.198	Positive charged surface: 548.997	Negative charged surface: 131.2	Volume: 395.25
Hydrophobic surface: 605.453	Hydrophilic surface: 74.745

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 6	Acid groups: 0	Basic groups: 0
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:

Ions/Tautomers related molecules

MMs00344512
ASINEX-ZINC04502798