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MMsINC code: MMs02485857

Type: Neutral
Formula: C₂₀H₂₀N₂O₅

SMILES:

Oc1c2c(C(=O)c3c(cccc3)C2=O)c(O)cc1CC(=O)NCCN(C)C

InChI:

InChI=1/C20H20N2O5/c1-22(2)8-7-21-15(24)10-11-9-14(23)16-17(18(11)25)20(27)13-6-4-3-5-12(13)19(16)26/h3-6,9,23,25H,7-8,10H2,1-2H3,(H,21,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=107.584 kcal/mol

Physical Properties
Molecular Weight: 368.389 g/mol	logS: -3.26659	SlogP: 1.09347	Reactive groups: 0

Topological Properties
Globularity: 0.046227	Sterimol/B1: 2.24081	Sterimol/B2: 4.74667	Sterimol/B3: 5.27103
Sterimol/B4: 5.68512	Sterimol/L: 19.7552

Surface and Volume Properties
Accessible surface: 625.045	Positive charged surface: 444.662	Negative charged surface: 180.383	Volume: 339.75
Hydrophobic surface: 446.346	Hydrophilic surface: 178.699

Pharmacophoric Properties
Hydrogen bond donors: 3	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

MMs02485858
NCID-ZINC05665503