MMsINC Database Search


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

PUBCHEM-ZINC06079836

MMsINC code: MMs03532433

Type: Ionized
Formula: C₂₃H₂₆N₃O₅+

SMILES:

O1CC[NH+](CC1)CCCN1C(C(C(=O)c2ccncc2)=C(O)C1=O)c1cc(O)ccc1

InChI:

InChI=1/C23H25N3O5/c27-18-4-1-3-17(15-18)20-19(21(28)16-5-7-24-8-6-16)22(29)23(30)26(20)10-2-9-25-11-13-31-14-12-25/h1,3-8,15,20,27,29H,2,9-14H2/p+1/t20-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=82.8723 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 424.477 g/mol	logS: -2.60926	SlogP: 0.7662	Reactive groups: 1

Topological Properties
Globularity: 0.227054	Sterimol/B1: 2.45307	Sterimol/B2: 3.71251	Sterimol/B3: 7.96734
Sterimol/B4: 8.24665	Sterimol/L: 16.052

Surface and Volume Properties
Accessible surface: 691.409	Positive charged surface: 501.246	Negative charged surface: 190.163	Volume: 402
Hydrophobic surface: 475.883	Hydrophilic surface: 215.526

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 6	Acid groups: 0	Basic groups: 1
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:

MMs03532429
PUBCHEM-ZINC06079836