MMsINC Database Search


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

MMsINC code: MMs01387205

Type: Neutral
Formula: C₂₂H₂₀N₂O₂

SMILES:

o1c(ccc1C)C(=O)NCC(c1ccccc1)c1c2c([nH]c1)cccc2

InChI:

InChI=1/C22H20N2O2/c1-15-11-12-21(26-15)22(25)24-13-18(16-7-3-2-4-8-16)19-14-23-20-10-6-5-9-17(19)20/h2-12,14,18,23H,13H2,1H3,(H,24,25)/t18-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=79.849 kcal/mol

Physical Properties
Molecular Weight: 344.414 g/mol	logS: -5.3577	SlogP: 4.63122	Reactive groups: 0

Topological Properties
Globularity: 0.146996	Sterimol/B1: 2.69788	Sterimol/B2: 3.61263	Sterimol/B3: 5.77523
Sterimol/B4: 7.11262	Sterimol/L: 17.1082

Surface and Volume Properties
Accessible surface: 637.64	Positive charged surface: 355.055	Negative charged surface: 278.253	Volume: 343.75
Hydrophobic surface: 546.531	Hydrophilic surface: 91.109

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 1	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.