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ASINEX-ZINC04453050

MMsINC code: MMs00336951

Type: Ionized
Formula: C₂₁H₁₈N₃O₄-

SMILES:

O(C(C(=O)[O-])C)c1ccc(cc1OCC)\C=C(/C#N)\c1[nH]c2c(n1)cccc2

InChI:

InChI=1/C21H19N3O4/c1-3-27-19-11-14(8-9-18(19)28-13(2)21(25)26)10-15(12-22)20-23-16-6-4-5-7-17(16)24-20/h4-11,13H,3H2,1-2H3,(H,23,24)(H,25,26)/p-1/b15-10+/t13-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=88.8336 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 376.392 g/mol	logS: -5.28211	SlogP: 2.54298	Reactive groups: 0

Topological Properties
Globularity: 0.0474161	Sterimol/B1: 2.0423	Sterimol/B2: 3.99058	Sterimol/B3: 4.32192
Sterimol/B4: 8.46552	Sterimol/L: 19.8009

Surface and Volume Properties
Accessible surface: 661.385	Positive charged surface: 368.038	Negative charged surface: 293.347	Volume: 356.625
Hydrophobic surface: 442.351	Hydrophilic surface: 219.034

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 5	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

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Parent related molecule:

MMs00336950
ASINEX-ZINC04453050