MMsINC Database Search


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MMsINC code: MMs02814598

Type: Neutral
Formula: C₂₀H₂₂N₂O₅

SMILES:

O(C(=O)C)CCC(=O)N1Cc2c(nc3c(c2)cccc3)C1CC(OCC)=O

InChI:

InChI=1/C20H22N2O5/c1-3-26-19(25)11-17-20-15(10-14-6-4-5-7-16(14)21-20)12-22(17)18(24)8-9-27-13(2)23/h4-7,10,17H,3,8-9,11-12H2,1-2H3/t17-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=57.6959 kcal/mol

Physical Properties
Molecular Weight: 370.405 g/mol	logS: -3.20363	SlogP: 2.8864	Reactive groups: 1

Topological Properties
Globularity: 0.0293679	Sterimol/B1: 2.22092	Sterimol/B2: 2.49634	Sterimol/B3: 4.15936
Sterimol/B4: 11.3947	Sterimol/L: 18.8622

Surface and Volume Properties
Accessible surface: 657.921	Positive charged surface: 432.436	Negative charged surface: 220.39	Volume: 349.875
Hydrophobic surface: 519.184	Hydrophilic surface: 138.737

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.