MMsINC Database Search


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

IBS-ZINC04817730

MMsINC code: MMs01898561

Type: Ionized
Formula: C₂₆H₃₁N₂O₃+

SMILES:

O=C1/C(=C(\O)/C=C/c2ccccc2)/C(N(CC[NH+](CC)CC)C1=O)c1ccc(cc1
)C

InChI:

InChI=1/C26H30N2O3/c1-4-27(5-2)17-18-28-24(21-14-11-19(3)12-15-21)23(25(30)26(28)31)22(29)16-13-20-9-7-6-8-10-20/h6-16,24,29H,4-5,17-18H2,1-3H3/p+1/b16-13+,23-22+/t24-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=83.6163 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 419.545 g/mol	logS: -5.37026	SlogP: 2.99312	Reactive groups: 1

Topological Properties
Globularity: 0.0649354	Sterimol/B1: 3.31458	Sterimol/B2: 4.30982	Sterimol/B3: 6.32343
Sterimol/B4: 7.87674	Sterimol/L: 19.9433

Surface and Volume Properties
Accessible surface: 759.691	Positive charged surface: 487.311	Negative charged surface: 272.381	Volume: 438.25
Hydrophobic surface: 608.299	Hydrophilic surface: 151.392

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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:

MMs01898557
IBS-ZINC04817730