MMsINC Database Search


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MMsINC code: MMs00320632

Type: Neutral
Formula: C₂₁H₂₀N₂O₆

SMILES:

O1c2c(OC1)cc1NC(=O)C(=Cc1c2)CN(C(=O)c1ccc(OC)cc1)CCO

InChI:

InChI=1/C21H20N2O6/c1-27-16-4-2-13(3-5-16)21(26)23(6-7-24)11-15-8-14-9-18-19(29-12-28-18)10-17(14)22-20(15)25/h2-5,8-10,24H,6-7,11-12H2,1H3,(H,22,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=125.654 kcal/mol

Physical Properties
Molecular Weight: 396.399 g/mol	logS: -3.8622	SlogP: 1.8941	Reactive groups: 0

Topological Properties
Globularity: 0.101516	Sterimol/B1: 2.07095	Sterimol/B2: 2.87448	Sterimol/B3: 5.68466
Sterimol/B4: 9.51734	Sterimol/L: 18.1983

Surface and Volume Properties
Accessible surface: 633.664	Positive charged surface: 445.689	Negative charged surface: 187.975	Volume: 357.25
Hydrophobic surface: 444.674	Hydrophilic surface: 188.99

Pharmacophoric Properties
Hydrogen bond donors: 2	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.