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NIH-ZINC04041207

MMsINC code: MMs02528896

Type: Tautomer
Formula: C₂₅H₂₅N₃O₅

SMILES:

o1c2c(cc1C(=O)C=1C(N(CCCN3CCOCC3)C(=O)C=1O)c1ncccc1)cccc2

InChI:

InChI=1/C25H25N3O5/c29-23(20-16-17-6-1-2-8-19(17)33-20)21-22(18-7-3-4-9-26-18)28(25(31)24(21)30)11-5-10-27-12-14-32-15-13-27/h1-4,6-9,16,22,30H,5,10-15H2/t22-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=98.4068 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 447.491 g/mol	logS: -4.74677	SlogP: 3.2239	Reactive groups: 1

Topological Properties
Globularity: 0.0969573	Sterimol/B1: 2.68279	Sterimol/B2: 3.20583	Sterimol/B3: 5.39018
Sterimol/B4: 9.45741	Sterimol/L: 17.9354

Surface and Volume Properties
Accessible surface: 674.533	Positive charged surface: 480.299	Negative charged surface: 189.308	Volume: 419.125
Hydrophobic surface: 542.302	Hydrophilic surface: 132.231

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 6	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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Parent related molecule:

MMs02528895
NIH-ZINC04041207