MMsINC Database Search


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

MMsINC code: MMs01122713

Type: Neutral
Formula: C₂₂H₂₄N₂O₂

SMILES:

O(C)c1cc(ccc1)-c1nc2c(cc(cc2)C)c(c1)C(=O)NC(CC)C

InChI:

InChI=1/C22H24N2O2/c1-5-15(3)23-22(25)19-13-21(16-7-6-8-17(12-16)26-4)24-20-10-9-14(2)11-18(19)20/h6-13,15H,5H2,1-4H3,(H,23,25)/t15-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=93.2209 kcal/mol

Physical Properties
Molecular Weight: 348.446 g/mol	logS: -5.89522	SlogP: 4.74712	Reactive groups: 0

Topological Properties
Globularity: 0.0471037	Sterimol/B1: 2.1314	Sterimol/B2: 2.52052	Sterimol/B3: 5.46161
Sterimol/B4: 11.1477	Sterimol/L: 16.4388

Surface and Volume Properties
Accessible surface: 649.829	Positive charged surface: 418.048	Negative charged surface: 220.982	Volume: 354.875
Hydrophobic surface: 553.688	Hydrophilic surface: 96.141

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.