MMsINC Database Search


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

MMsINC code: MMs01971137

Type: Neutral
Formula: C₂₃H₂₆N₂O₄

SMILES:

O\1c2c(C(=O)/C/1=C\c1ccccc1)c(cc(O)c2CN1CCN(CC1)CCO)C

InChI:

InChI=1/C23H26N2O4/c1-16-13-19(27)18(15-25-9-7-24(8-10-25)11-12-26)23-21(16)22(28)20(29-23)14-17-5-3-2-4-6-17/h2-6,13-14,26-27H,7-12,15H2,1H3/b20-14-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=139.97 kcal/mol

Physical Properties
Molecular Weight: 394.471 g/mol	logS: -4.3761	SlogP: 2.69312	Reactive groups: 1

Topological Properties
Globularity: 0.186561	Sterimol/B1: 2.82731	Sterimol/B2: 3.85918	Sterimol/B3: 5.39412
Sterimol/B4: 10.1211	Sterimol/L: 14.6622

Surface and Volume Properties
Accessible surface: 652.263	Positive charged surface: 457.921	Negative charged surface: 194.341	Volume: 383.375
Hydrophobic surface: 517.727	Hydrophilic surface: 134.536

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 5	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

MMs01971138
IBS-ZINC06760560