MMsINC Database Search


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MMsINC code: MMs01805048

Type: Neutral
Formula: C₂₃H₂₇N₃O₅

SMILES:

O1CCN(CC1)c1nc(nc2c1cc(OC)c(OCC)c2)-c1cc(OC)c(OC)cc1

InChI:

InChI=1/C23H27N3O5/c1-5-31-21-14-17-16(13-20(21)29-4)23(26-8-10-30-11-9-26)25-22(24-17)15-6-7-18(27-2)19(12-15)28-3/h6-7,12-14H,5,8-11H2,1-4H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=174.678 kcal/mol

Physical Properties
Molecular Weight: 425.485 g/mol	logS: -5.87896	SlogP: 3.5579	Reactive groups: 0

Topological Properties
Globularity: 0.0420646	Sterimol/B1: 2.48101	Sterimol/B2: 3.57752	Sterimol/B3: 3.57805
Sterimol/B4: 12.5621	Sterimol/L: 18.1778

Surface and Volume Properties
Accessible surface: 732.99	Positive charged surface: 593.838	Negative charged surface: 129.078	Volume: 404.625
Hydrophobic surface: 629.812	Hydrophilic surface: 103.178

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 7	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

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Ions/Tautomers related molecules: no related molecules available.