MMsINC Database Search


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

MMsINC code: MMs00569765

Type: Neutral
Formula: C₂₄H₃₀N₂O₄

SMILES:

O(C)c1ccccc1NC(=O)CCN1CCC(CC1)(C(OCC)=O)c1ccccc1

InChI:

InChI=1/C24H30N2O4/c1-3-30-23(28)24(19-9-5-4-6-10-19)14-17-26(18-15-24)16-13-22(27)25-20-11-7-8-12-21(20)29-2/h4-12H,3,13-18H2,1-2H3,(H,25,27)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=109.744 kcal/mol

Physical Properties
Molecular Weight: 410.514 g/mol	logS: -4.28341	SlogP: 3.6207	Reactive groups: 0

Topological Properties
Globularity: 0.0616924	Sterimol/B1: 2.33069	Sterimol/B2: 2.53933	Sterimol/B3: 5.72641
Sterimol/B4: 8.94514	Sterimol/L: 19.8778

Surface and Volume Properties
Accessible surface: 723.521	Positive charged surface: 515.215	Negative charged surface: 208.306	Volume: 410.25
Hydrophobic surface: 636.514	Hydrophilic surface: 87.007

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

MMs00569766
CHEMBLOCK-ZINC04690200