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CHEMBLOCK-ZINC01438733

MMsINC code: MMs00525900

Type: Ionized
Formula: C₂₅H₁₉N₂O₄-

SMILES:

O(Cc1ccc(cc1)C)c1cc(ccc1)\C=C(\C(=O)Nc1cc(ccc1)C(=O)[O-])/C#
N

InChI:

InChI=1/C25H20N2O4/c1-17-8-10-18(11-9-17)16-31-23-7-2-4-19(13-23)12-21(15-26)24(28)27-22-6-3-5-20(14-22)25(29)30/h2-14H,16H2,1H3,(H,27,28)(H,29,30)/p-1/b21-12+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=86.3708 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 411.437 g/mol	logS: -6.7697	SlogP: 3.7496	Reactive groups: 0

Topological Properties
Globularity: 0.0401261	Sterimol/B1: 2.46378	Sterimol/B2: 3.48018	Sterimol/B3: 4.67729
Sterimol/B4: 9.25422	Sterimol/L: 21.9216

Surface and Volume Properties
Accessible surface: 734.957	Positive charged surface: 378.721	Negative charged surface: 356.236	Volume: 398
Hydrophobic surface: 540.132	Hydrophilic surface: 194.825

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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:

MMs00525899
CHEMBLOCK-ZINC01438733