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MMsINC code: MMs02166510

Type: Neutral
Formula: C₂₀H₂₇N₃O₆

SMILES:

O(CCOC)c1cc2c(ncnc2N2CCC(CC2)C(O)=O)cc1OCCOC

InChI:

InChI=1/C20H27N3O6/c1-26-7-9-28-17-11-15-16(12-18(17)29-10-8-27-2)21-13-22-19(15)23-5-3-14(4-6-23)20(24)25/h11-14H,3-10H2,1-2H3,(H,24,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=117.371 kcal/mol

Physical Properties
Molecular Weight: 405.451 g/mol	logS: -3.06383	SlogP: 1.9812	Reactive groups: 0

Topological Properties
Globularity: 0.0533955	Sterimol/B1: 2.28646	Sterimol/B2: 2.72953	Sterimol/B3: 4.59537
Sterimol/B4: 11.8382	Sterimol/L: 18.8075

Surface and Volume Properties
Accessible surface: 719.605	Positive charged surface: 598.954	Negative charged surface: 117.012	Volume: 382.375
Hydrophobic surface: 535.72	Hydrophilic surface: 183.885

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 8	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: 0

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Ions/Tautomers related molecules

MMs02166511
MAYBRIDGE-ZINC04324313