MMsINC Database Search


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

MMsINC code: MMs01673903

Type: Neutral
Formula: C₂₂H₂₈N₂O₂

SMILES:

O=C(NCCC(=O)NC(C)c1ccccc1)c1ccc(cc1)C(C)(C)C

InChI:

InChI=1/C22H28N2O2/c1-16(17-8-6-5-7-9-17)24-20(25)14-15-23-21(26)18-10-12-19(13-11-18)22(2,3)4/h5-13,16H,14-15H2,1-4H3,(H,23,26)(H,24,25)/t16-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=73.4056 kcal/mol

Physical Properties
Molecular Weight: 352.478 g/mol	logS: -5.70019	SlogP: 4.0769	Reactive groups: 0

Topological Properties
Globularity: 0.0274961	Sterimol/B1: 2.27566	Sterimol/B2: 3.04636	Sterimol/B3: 5.10223
Sterimol/B4: 6.41731	Sterimol/L: 21.0762

Surface and Volume Properties
Accessible surface: 685.639	Positive charged surface: 427.321	Negative charged surface: 258.318	Volume: 372.375
Hydrophobic surface: 533.462	Hydrophilic surface: 152.177

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.