MMsINC Database Search


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MMsINC code: MMs00387625

Type: Neutral
Formula: C₂₁H₂₀N₂O₅

SMILES:

O1c2c(OC1)cc1NC(=O)C(=Cc1c2)CN(C(=O)c1ccccc1)CCOC

InChI:

InChI=1/C21H20N2O5/c1-26-8-7-23(21(25)14-5-3-2-4-6-14)12-16-9-15-10-18-19(28-13-27-18)11-17(15)22-20(16)24/h2-6,9-11H,7-8,12-13H2,1H3,(H,22,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=106.472 kcal/mol

Physical Properties
Molecular Weight: 380.4 g/mol	logS: -4.157	SlogP: 2.5396	Reactive groups: 0

Topological Properties
Globularity: 0.0892081	Sterimol/B1: 2.71856	Sterimol/B2: 2.90955	Sterimol/B3: 5.15377
Sterimol/B4: 6.8513	Sterimol/L: 17.1916

Surface and Volume Properties
Accessible surface: 612.978	Positive charged surface: 431.489	Negative charged surface: 181.489	Volume: 352.625
Hydrophobic surface: 475.59	Hydrophilic surface: 137.388

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 5	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.