MMsINC Database Search


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

MMsINC code: MMs02625204

Type: Neutral
Formula: C₂₂H₂₀N₂O₂

SMILES:

O=C(c1cc(ccc1)C(C(=O)Nc1nccc(c1)C)C)c1ccccc1

InChI:

InChI=1/C22H20N2O2/c1-15-11-12-23-20(13-15)24-22(26)16(2)18-9-6-10-19(14-18)21(25)17-7-4-3-5-8-17/h3-14,16H,1-2H3,(H,23,24,26)/t16-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=110.391 kcal/mol

Physical Properties
Molecular Weight: 344.414 g/mol	logS: -5.21796	SlogP: 4.36322	Reactive groups: 0

Topological Properties
Globularity: 0.0546528	Sterimol/B1: 3.7631	Sterimol/B2: 4.34639	Sterimol/B3: 4.85194
Sterimol/B4: 5.15172	Sterimol/L: 20.3691

Surface and Volume Properties
Accessible surface: 628.513	Positive charged surface: 379.809	Negative charged surface: 248.705	Volume: 343.25
Hydrophobic surface: 528.054	Hydrophilic surface: 100.459

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.