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ASINEX-ZINC04454010

MMsINC code: MMs00337986

Type: Ionized
Formula: C₂₁H₁₈N₃O₄-

SMILES:

O(CC)c1cc(ccc1OCC(=O)[O-])\C=C(/C#N)\c1[nH]c2cc(ccc2n1)C

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=88.6648 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 376.392 g/mol	logS: -5.42882	SlogP: 2.4629	Reactive groups: 0

Topological Properties
Globularity: 0.0421261	Sterimol/B1: 2.52139	Sterimol/B2: 4.12952	Sterimol/B3: 4.68335
Sterimol/B4: 8.19293	Sterimol/L: 20.499

Surface and Volume Properties
Accessible surface: 687.326	Positive charged surface: 399.083	Negative charged surface: 288.242	Volume: 356.375
Hydrophobic surface: 466.639	Hydrophilic surface: 220.687

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 5	Acid groups: 2	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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Parent related molecule:

MMs00337985
ASINEX-ZINC04454010