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ACROSORGANICS-ZINC02379289

MMsINC code: MMs00013360

Type: Ionized
Formula: C₂₃H₂₆N₃O₄-

SMILES:

O(C(C)(C)C)C(=O)NN(Cc1ccccc1)C(Cc1c2c([nH]c1)cccc2)C(=O)[O-]

InChI:

InChI=1/C23H27N3O4/c1-23(2,3)30-22(29)25-26(15-16-9-5-4-6-10-16)20(21(27)28)13-17-14-24-19-12-8-7-11-18(17)19/h4-12,14,20,24H,13,15H2,1-3H3,(H,25,29)(H,27,28)/p-1/t20-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=84.1198 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 408.478 g/mol	logS: -4.73789	SlogP: 3.03717	Reactive groups: 0

Topological Properties
Globularity: 0.374786	Sterimol/B1: 2.56597	Sterimol/B2: 3.04836	Sterimol/B3: 6.70896
Sterimol/B4: 9.6353	Sterimol/L: 13.9136

Surface and Volume Properties
Accessible surface: 611.563	Positive charged surface: 358.631	Negative charged surface: 249.492	Volume: 404.375
Hydrophobic surface: 426.063	Hydrophilic surface: 185.5

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	Acid groups: 2	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

search links for this molecule:

Parent related molecule:

MMs00013359
ACROSORGANICS-ZINC02379289