MMsINC Database Search


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

MMsINC code: MMs02995858

Type: Neutral
Formula: C₂₂H₂₈N₂O₃

SMILES:

O(C(C)(C)C)C(=O)NC(Cc1ccccc1)C(=O)Nc1cc(C)c(cc1)C

InChI:

InChI=1/C22H28N2O3/c1-15-11-12-18(13-16(15)2)23-20(25)19(14-17-9-7-6-8-10-17)24-21(26)27-22(3,4)5/h6-13,19H,14H2,1-5H3,(H,23,25)(H,24,26)/t19-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=109.765 kcal/mol

Physical Properties
Molecular Weight: 368.477 g/mol	logS: -5.5952	SlogP: 4.37791	Reactive groups: 0

Topological Properties
Globularity: 0.040462	Sterimol/B1: 3.44066	Sterimol/B2: 3.55957	Sterimol/B3: 3.8211
Sterimol/B4: 7.0226	Sterimol/L: 17.5191

Surface and Volume Properties
Accessible surface: 652.968	Positive charged surface: 416.104	Negative charged surface: 236.864	Volume: 373.75
Hydrophobic surface: 543.425	Hydrophilic surface: 109.543

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	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.