MMsINC Database Search


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

MMsINC code: MMs03335545

Type: Ionized
Formula: C₂₂H₂₈NO₄+

SMILES:

O(C)c1c2-c3c(CC4[NH+](CCc(cc1OC)c24)CCC)ccc(O)c3OC

InChI:

InChI=1/C22H27NO4/c1-5-9-23-10-8-14-12-17(25-2)22(27-4)20-18(14)15(23)11-13-6-7-16(24)21(26-3)19(13)20/h6-7,12,15,24H,5,8-11H2,1-4H3/p+1/t15-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=114.4 kcal/mol

Physical Properties
Molecular Weight: 370.469 g/mol	logS: -4.34423	SlogP: 2.62864	Reactive groups: 0

Topological Properties
Globularity: 0.130427	Sterimol/B1: 3.87481	Sterimol/B2: 4.42888	Sterimol/B3: 6.31394
Sterimol/B4: 6.85451	Sterimol/L: 14.7836

Surface and Volume Properties
Accessible surface: 630.029	Positive charged surface: 507.815	Negative charged surface: 122.214	Volume: 371.25
Hydrophobic surface: 544.403	Hydrophilic surface: 85.626

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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:

MMs03335544
PUBCHEM-ZINC05649483