MMsINC Database Search


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

MMsINC code: MMs02910206

Type: Neutral
Formula: C₂₂H₂₆N₂O₄

SMILES:

O(CC(O)Cn1c2c(nc1CC)cccc2)c1ccc(cc1)C(OCCC)=O

InChI:

InChI=1/C22H26N2O4/c1-3-13-27-22(26)16-9-11-18(12-10-16)28-15-17(25)14-24-20-8-6-5-7-19(20)23-21(24)4-2/h5-12,17,25H,3-4,13-15H2,1-2H3/t17-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=82.5112 kcal/mol

Physical Properties
Molecular Weight: 382.46 g/mol	logS: -4.44554	SlogP: 3.87177	Reactive groups: 0

Topological Properties
Globularity: 0.0502864	Sterimol/B1: 2.47801	Sterimol/B2: 4.99299	Sterimol/B3: 6.1777
Sterimol/B4: 6.25919	Sterimol/L: 21.8389

Surface and Volume Properties
Accessible surface: 703.439	Positive charged surface: 456.042	Negative charged surface: 247.396	Volume: 380.125
Hydrophobic surface: 558.074	Hydrophilic surface: 145.365

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