MMsINC Database Search


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

MMsINC code: MMs01181752

Type: Neutral
Formula: C₁₉H₂₆N₂O₅

SMILES:

O1C(OCC1CN(C(=O)c1cccnc1)CC1CC1C(OCC)=O)(C)C

InChI:

InChI=1/C19H26N2O5/c1-4-24-18(23)16-8-14(16)10-21(11-15-12-25-19(2,3)26-15)17(22)13-6-5-7-20-9-13/h5-7,9,14-16H,4,8,10-12H2,1-3H3/t14-,15-,16-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=138.467 kcal/mol

Physical Properties
Molecular Weight: 362.426 g/mol	logS: -2.23018	SlogP: 1.8745	Reactive groups: 0

Topological Properties
Globularity: 0.0772901	Sterimol/B1: 3.34238	Sterimol/B2: 4.55131	Sterimol/B3: 5.33866
Sterimol/B4: 7.13845	Sterimol/L: 16.905

Surface and Volume Properties
Accessible surface: 643.714	Positive charged surface: 463.247	Negative charged surface: 180.468	Volume: 354.875
Hydrophobic surface: 493.662	Hydrophilic surface: 150.052

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 5	Acid groups: 0	Basic groups: 0
Chiral centers: 3

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.