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MMsINC code: MMs01648521

Type: Neutral
Formula: C₂₁H₂₄N₂O₅

SMILES:

O1CCOc2c1cc(NC(=O)CN1CCc3cc(OC)c(OC)cc3C1)cc2

InChI:

InChI=1/C21H24N2O5/c1-25-18-9-14-5-6-23(12-15(14)10-19(18)26-2)13-21(24)22-16-3-4-17-20(11-16)28-8-7-27-17/h3-4,9-11H,5-8,12-13H2,1-2H3,(H,22,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=145.174 kcal/mol

Physical Properties
Molecular Weight: 384.432 g/mol	logS: -3.78699	SlogP: 2.73817	Reactive groups: 0

Topological Properties
Globularity: 0.0465023	Sterimol/B1: 3.11018	Sterimol/B2: 4.44367	Sterimol/B3: 5.8807
Sterimol/B4: 5.89212	Sterimol/L: 19.9907

Surface and Volume Properties
Accessible surface: 675.122	Positive charged surface: 538.476	Negative charged surface: 136.645	Volume: 364
Hydrophobic surface: 596.628	Hydrophilic surface: 78.494

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

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Ions/Tautomers related molecules

MMs01648522
ENAMINE-ZINC05951126