MMsINC Database Search


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

MMsINC code: MMs00264860

Type: Ionized
Formula: C₂₁H₂₅N₂O₅-

SMILES:

O(C(=O)c1[nH]c(C)c(CN(C(=O)CCCC(=O)[O-])c2ccccc2)c1C)CC

InChI:

InChI=1/C21H26N2O5/c1-4-28-21(27)20-14(2)17(15(3)22-20)13-23(16-9-6-5-7-10-16)18(24)11-8-12-19(25)26/h5-7,9-10,22H,4,8,11-13H2,1-3H3,(H,25,26)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=50.5858 kcal/mol

Physical Properties
Molecular Weight: 385.44 g/mol	logS: -3.24972	SlogP: 2.52804	Reactive groups: 0

Topological Properties
Globularity: 0.121107	Sterimol/B1: 2.96827	Sterimol/B2: 5.28392	Sterimol/B3: 5.64454
Sterimol/B4: 7.15299	Sterimol/L: 18.224

Surface and Volume Properties
Accessible surface: 674.119	Positive charged surface: 428.532	Negative charged surface: 245.588	Volume: 378.125
Hydrophobic surface: 465.47	Hydrophilic surface: 208.649

Pharmacophoric Properties
Hydrogen bond donors: 1	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

search links for this molecule:

Parent related molecule:

MMs00264859
ASINEX-ZINC02191967