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CHEMDIV-ZINC05129435

MMsINC code: MMs00990487

Type: Ionized
Formula: C₂₅H₂₁N₂O₄-

SMILES:

O(C)c1ccc(cc1)C1N(C(=O)C(Nc2ccccc2)=C1CC(=O)[O-])c1ccccc1

InChI:

InChI=1/C25H22N2O4/c1-31-20-14-12-17(13-15-20)24-21(16-22(28)29)23(26-18-8-4-2-5-9-18)25(30)27(24)19-10-6-3-7-11-19/h2-15,24,26H,16H2,1H3,(H,28,29)/p-1/t24-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=101.699 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 413.453 g/mol	logS: -5.75807	SlogP: 3.3848	Reactive groups: 0

Topological Properties
Globularity: 0.275949	Sterimol/B1: 1.969	Sterimol/B2: 2.95407	Sterimol/B3: 8.81693
Sterimol/B4: 9.67436	Sterimol/L: 16.1679

Surface and Volume Properties
Accessible surface: 681.659	Positive charged surface: 391.388	Negative charged surface: 290.271	Volume: 398
Hydrophobic surface: 563.436	Hydrophilic surface: 118.223

Pharmacophoric Properties
Hydrogen bond donors: 1	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:

MMs00990486
CHEMDIV-ZINC05129435