MMsINC Database Search


	Search \| Help \| MolPaint \| Roadmap \| Credits \| Feedback

CHEMDIV-ZINC05129432

MMsINC code: MMs00990485

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-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=93.2391 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: 0.150487	Sterimol/B1: 2.15723	Sterimol/B2: 3.49735	Sterimol/B3: 6.75964
Sterimol/B4: 9.99937	Sterimol/L: 17.0008

Surface and Volume Properties
Accessible surface: 676.887	Positive charged surface: 398.869	Negative charged surface: 278.018	Volume: 396.75
Hydrophobic surface: 580.559	Hydrophilic surface: 96.328

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

search links for this molecule:

Parent related molecule:

MMs00990484
CHEMDIV-ZINC05129432