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CHEMBRIDGE-ZINC02828965

MMsINC code: MMs00721671

Type: Ionized
Formula: C₂₆H₂₃N₂O₄-

SMILES:

O=C(N\C(=C/c1ccccc1)\C(=O)NC(Cc1ccccc1)C(=O)[O-])c1ccc(cc1)C

InChI:

InChI=1/C26H24N2O4/c1-18-12-14-21(15-13-18)24(29)27-22(16-19-8-4-2-5-9-19)25(30)28-23(26(31)32)17-20-10-6-3-7-11-20/h2-16,23H,17H2,1H3,(H,27,29)(H,28,30)(H,31,32)/p-1/b22-16+/t23-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=108.75 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 427.48 g/mol	logS: -6.60243	SlogP: 2.24329	Reactive groups: 0

Topological Properties
Globularity: 0.0912242	Sterimol/B1: 4.40864	Sterimol/B2: 4.77237	Sterimol/B3: 5.02956
Sterimol/B4: 6.73998	Sterimol/L: 18.0519

Surface and Volume Properties
Accessible surface: 709.727	Positive charged surface: 390.247	Negative charged surface: 319.48	Volume: 420.625
Hydrophobic surface: 589.666	Hydrophilic surface: 120.061

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

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Parent related molecule:

MMs00721670
CHEMBRIDGE-ZINC02828965