MMsINC Database Search


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

MMsINC code: MMs01505782

Type: Neutral
Formula: C₂₂H₂₄N₂O₂

SMILES:

O(C)c1cc2c(ccc(O)c2CN2CCN(CC2)c2ccccc2)cc1

InChI:

InChI=1/C22H24N2O2/c1-26-19-9-7-17-8-10-22(25)21(20(17)15-19)16-23-11-13-24(14-12-23)18-5-3-2-4-6-18/h2-10,15,25H,11-14,16H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=175.742 kcal/mol

Physical Properties
Molecular Weight: 348.446 g/mol	logS: -4.69323	SlogP: 4.1426	Reactive groups: 0

Topological Properties
Globularity: 0.107373	Sterimol/B1: 2.33764	Sterimol/B2: 3.2331	Sterimol/B3: 4.74852
Sterimol/B4: 9.742	Sterimol/L: 15.5379

Surface and Volume Properties
Accessible surface: 610.481	Positive charged surface: 416.325	Negative charged surface: 185.768	Volume: 349.875
Hydrophobic surface: 543.039	Hydrophilic surface: 67.442

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

MMs01505783
ENAMINE-ZINC03554811