MMsINC Database Search


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

MMsINC code: MMs01179617

Type: Neutral
Formula: C₂₂H₂₀N₂O₂

SMILES:

o1c2c(cc1C(=O)N(Cc1cc3c(nc1)cccc3)C(C)C)cccc2

InChI:

InChI=1/C22H20N2O2/c1-15(2)24(14-16-11-17-7-3-5-9-19(17)23-13-16)22(25)21-12-18-8-4-6-10-20(18)26-21/h3-13,15H,14H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=104.416 kcal/mol

Physical Properties
Molecular Weight: 344.414 g/mol	logS: -6.03413	SlogP: 5.2982	Reactive groups: 0

Topological Properties
Globularity: 0.135076	Sterimol/B1: 2.15495	Sterimol/B2: 3.4498	Sterimol/B3: 3.82965
Sterimol/B4: 10.7438	Sterimol/L: 13.8607

Surface and Volume Properties
Accessible surface: 579.802	Positive charged surface: 338.851	Negative charged surface: 229.279	Volume: 341
Hydrophobic surface: 492.09	Hydrophilic surface: 87.712

Pharmacophoric Properties
Hydrogen bond donors: 0	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: 1	Oprea's lead like rule: 1

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.