MMsINC Database Search


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

MMsINC code: MMs01557713

Type: Neutral
Formula: C₂₂H₂₅NO₄

SMILES:

O1C(CN(CC1C)C(=O)COC(=O)c1ccccc1Cc1ccccc1)C

InChI:

InChI=1/C22H25NO4/c1-16-13-23(14-17(2)27-16)21(24)15-26-22(25)20-11-7-6-10-19(20)12-18-8-4-3-5-9-18/h3-11,16-17H,12-15H2,1-2H3/t16-,17-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=116.603 kcal/mol

Physical Properties
Molecular Weight: 367.445 g/mol	logS: -4.89547	SlogP: 3.06997	Reactive groups: 0

Topological Properties
Globularity: 0.0406944	Sterimol/B1: 3.25185	Sterimol/B2: 4.02072	Sterimol/B3: 5.08384
Sterimol/B4: 5.39342	Sterimol/L: 19.8477

Surface and Volume Properties
Accessible surface: 663.143	Positive charged surface: 428.859	Negative charged surface: 234.285	Volume: 366
Hydrophobic surface: 552.416	Hydrophilic surface: 110.727

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

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.