MMsINC Database Search


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

MMsINC code: MMs01928984

Type: Neutral
Formula: C₂₁H₂₄N₂O₃

SMILES:

O\1c2c(ccc(O)c2CN(CCC)CCC)C(=O)/C/1=C\c1cccnc1

InChI:

InChI=1/C21H24N2O3/c1-3-10-23(11-4-2)14-17-18(24)8-7-16-20(25)19(26-21(16)17)12-15-6-5-9-22-13-15/h5-9,12-13,24H,3-4,10-11,14H2,1-2H3/b19-12-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=98.8202 kcal/mol

Physical Properties
Molecular Weight: 352.434 g/mol	logS: -3.85781	SlogP: 4.2918	Reactive groups: 1

Topological Properties
Globularity: 0.162024	Sterimol/B1: 2.12588	Sterimol/B2: 2.85367	Sterimol/B3: 5.66826
Sterimol/B4: 10.5842	Sterimol/L: 14.2034

Surface and Volume Properties
Accessible surface: 600.637	Positive charged surface: 414.145	Negative charged surface: 186.492	Volume: 351.5
Hydrophobic surface: 450.025	Hydrophilic surface: 150.612

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	Acid groups: 0	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:

Ions/Tautomers related molecules

MMs01928985
IBS-ZINC05201155