MMsINC Database Search


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

MMsINC code: MMs01213634

Type: Neutral
Formula: C₂₁H₂₄N₂O₃

SMILES:

O(C)c1ccc(cc1)C(CC(=O)NCCOC)c1c2c([nH]c1)cccc2

InChI:

InChI=1/C21H24N2O3/c1-25-12-11-22-21(24)13-18(15-7-9-16(26-2)10-8-15)19-14-23-20-6-4-3-5-17(19)20/h3-10,14,18,23H,11-13H2,1-2H3,(H,22,24)/t18-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=87.1931 kcal/mol

Physical Properties
Molecular Weight: 352.434 g/mol	logS: -3.59978	SlogP: 3.4611	Reactive groups: 0

Topological Properties
Globularity: 0.121648	Sterimol/B1: 2.30643	Sterimol/B2: 4.11901	Sterimol/B3: 4.45166
Sterimol/B4: 11.1	Sterimol/L: 17.3298

Surface and Volume Properties
Accessible surface: 647.946	Positive charged surface: 476.65	Negative charged surface: 168.026	Volume: 353.125
Hydrophobic surface: 563.768	Hydrophilic surface: 84.178

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
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:

Ions/Tautomers related molecules: no related molecules available.