MMsINC Database Search


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MMsINC code: MMs00215677

Type: Neutral
Formula: C₂₁H₂₄N₂O₅

SMILES:

o1c(nnc1-c1ccc(OCC(C)C)cc1)-c1cc(OC)c(OC)c(OC)c1

InChI:

InChI=1/C21H24N2O5/c1-13(2)12-27-16-8-6-14(7-9-16)20-22-23-21(28-20)15-10-17(24-3)19(26-5)18(11-15)25-4/h6-11,13H,12H2,1-5H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=119.847 kcal/mol

Physical Properties
Molecular Weight: 384.432 g/mol	logS: -6.96984	SlogP: 4.4642	Reactive groups: 0

Topological Properties
Globularity: 0.0128008	Sterimol/B1: 2.38238	Sterimol/B2: 3.71366	Sterimol/B3: 4.66284
Sterimol/B4: 6.46345	Sterimol/L: 20.9052

Surface and Volume Properties
Accessible surface: 702.913	Positive charged surface: 515.04	Negative charged surface: 187.873	Volume: 374.25
Hydrophobic surface: 572.596	Hydrophilic surface: 130.317

Pharmacophoric Properties
Hydrogen bond donors: 0	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

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Ions/Tautomers related molecules: no related molecules available.