MMsINC Database Search


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MMsINC code: MMs01895346

Type: Neutral
Formula: C₂₀H₂₀N₂O₅

SMILES:

O=C1c2c(ccc(C(=O)NCCOC)c2NCCO)C(=O)c2c1cccc2

InChI:

InChI=1/C20H20N2O5/c1-27-11-9-22-20(26)15-7-6-14-16(17(15)21-8-10-23)19(25)13-5-3-2-4-12(13)18(14)24/h2-7,21,23H,8-11H2,1H3,(H,22,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=159.277 kcal/mol

Physical Properties
Molecular Weight: 368.389 g/mol	logS: -3.76769	SlogP: 1.2424	Reactive groups: 0

Topological Properties
Globularity: 0.0193858	Sterimol/B1: 2.26191	Sterimol/B2: 3.2806	Sterimol/B3: 3.31391
Sterimol/B4: 8.66473	Sterimol/L: 18.3019

Surface and Volume Properties
Accessible surface: 619.193	Positive charged surface: 455.106	Negative charged surface: 164.087	Volume: 340.375
Hydrophobic surface: 472.401	Hydrophilic surface: 146.792

Pharmacophoric Properties
Hydrogen bond donors: 3	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.