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ASINEX-ZINC04907095

MMsINC code: MMs00401991

Type: Ionized
Formula: C₂₂H₂₁N₂O₄-

SMILES:

O=C(N\C(=C/C=C/c1ccccc1)\C(=O)NCCCC(=O)[O-])c1ccccc1

InChI:

InChI=1/C22H22N2O4/c25-20(26)15-8-16-23-22(28)19(14-7-11-17-9-3-1-4-10-17)24-21(27)18-12-5-2-6-13-18/h1-7,9-14H,8,15-16H2,(H,23,28)(H,24,27)(H,25,26)/p-1/b11-7+,19-14-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=66.8621 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 377.42 g/mol	logS: -5.2021	SlogP: 1.66	Reactive groups: 0

Topological Properties
Globularity: 0.0508576	Sterimol/B1: 2.58287	Sterimol/B2: 2.99767	Sterimol/B3: 3.74926
Sterimol/B4: 12.823	Sterimol/L: 17.3574

Surface and Volume Properties
Accessible surface: 717.999	Positive charged surface: 389.81	Negative charged surface: 328.189	Volume: 371.875
Hydrophobic surface: 543.983	Hydrophilic surface: 174.016

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

MMs00401990
ASINEX-ZINC04907095