MMsINC Database Search


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

MMsINC code: MMs01835270

Type: Neutral
Formula: C₂₂H₂₂N₂O₂

SMILES:

O(CC#C)c1cc2c(n(c(C)c2C(=O)C)-c2ccc(N(C)C)cc2)cc1

InChI:

InChI=1/C22H22N2O2/c1-6-13-26-19-11-12-21-20(14-19)22(16(3)25)15(2)24(21)18-9-7-17(8-10-18)23(4)5/h1,7-12,14H,13H2,2-5H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=124.172 kcal/mol

Physical Properties
Molecular Weight: 346.43 g/mol	logS: -4.91475	SlogP: 4.21953	Reactive groups: 0

Topological Properties
Globularity: 0.0557705	Sterimol/B1: 2.94953	Sterimol/B2: 3.55341	Sterimol/B3: 4.12817
Sterimol/B4: 8.84241	Sterimol/L: 18.7707

Surface and Volume Properties
Accessible surface: 644.53	Positive charged surface: 389.293	Negative charged surface: 250.769	Volume: 357.25
Hydrophobic surface: 568.669	Hydrophilic surface: 75.861

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: 0	Oprea's lead like rule: 1

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.