MMsINC Database Search


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

MMsINC code: MMs00859790

Type: Neutral
Formula: C₂₂H₂₉NO₄

SMILES:

O(C)c1cc(ccc1OC)CCNC(=O)COc1cc(C)c(cc1)C(C)C

InChI:

InChI=1/C22H29NO4/c1-15(2)19-8-7-18(12-16(19)3)27-14-22(24)23-11-10-17-6-9-20(25-4)21(13-17)26-5/h6-9,12-13,15H,10-11,14H2,1-5H3,(H,23,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=114.708 kcal/mol

Physical Properties
Molecular Weight: 371.477 g/mol	logS: -5.51624	SlogP: 3.87329	Reactive groups: 0

Topological Properties
Globularity: 0.0407104	Sterimol/B1: 2.23971	Sterimol/B2: 3.41752	Sterimol/B3: 6.03018
Sterimol/B4: 6.05764	Sterimol/L: 22.5406

Surface and Volume Properties
Accessible surface: 716.884	Positive charged surface: 524.644	Negative charged surface: 192.239	Volume: 383.5
Hydrophobic surface: 597.895	Hydrophilic surface: 118.989

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: no related molecules available.