MMsINC Database Search


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

NCID-ZINC05462744

MMsINC code: MMs02464294

Type: Ionized
Formula: C₂₄H₂₅N₂O₅-

SMILES:

O=C(NC(Cc1ccccc1)C(=O)CCC(=O)N1CCCC1C(=O)[O-])c1ccccc1

InChI:

InChI=1/C24H26N2O5/c27-21(13-14-22(28)26-15-7-12-20(26)24(30)31)19(16-17-8-3-1-4-9-17)25-23(29)18-10-5-2-6-11-18/h1-6,8-11,19-20H,7,12-16H2,(H,25,29)(H,30,31)/p-1/t19-,20+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=86.8916 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 421.473 g/mol	logS: -4.33082	SlogP: 1.11787	Reactive groups: 1

Topological Properties
Globularity: 0.0435259	Sterimol/B1: 2.40882	Sterimol/B2: 3.53281	Sterimol/B3: 3.83399
Sterimol/B4: 10.194	Sterimol/L: 18.9235

Surface and Volume Properties
Accessible surface: 718.645	Positive charged surface: 421.445	Negative charged surface: 297.2	Volume: 407.625
Hydrophobic surface: 557.687	Hydrophilic surface: 160.958

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 2	Basic groups: 0
Chiral centers: 2

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:

MMs02464293
NCID-ZINC05462744