MMsINC Database Search


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

MMsINC code: MMs01837039

Type: Neutral
Formula: C₂₂H₂₆N₂O₂

SMILES:

O(C)c1cc2[nH]cc(c2cc1)CCNC(=O)c1ccc(cc1)C(C)(C)C

InChI:

InChI=1/C22H26N2O2/c1-22(2,3)17-7-5-15(6-8-17)21(25)23-12-11-16-14-24-20-13-18(26-4)9-10-19(16)20/h5-10,13-14,24H,11-12H2,1-4H3,(H,23,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=90.0925 kcal/mol

Physical Properties
Molecular Weight: 350.462 g/mol	logS: -5.72024	SlogP: 4.44647	Reactive groups: 0

Topological Properties
Globularity: 0.0401341	Sterimol/B1: 3.69601	Sterimol/B2: 4.34511	Sterimol/B3: 4.74388
Sterimol/B4: 5.37102	Sterimol/L: 20.4148

Surface and Volume Properties
Accessible surface: 661.382	Positive charged surface: 437.507	Negative charged surface: 219.144	Volume: 363.5
Hydrophobic surface: 508.169	Hydrophilic surface: 153.213

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