MMsINC Database Search


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

MMsINC code: MMs00198191

Type: Neutral
Formula: C₂₅H₂₂N₂O₂

SMILES:

O(CC)c1ccc(cc1)-c1nc2c(cccc2)c(c1)C(=O)NCc1ccccc1

InChI:

InChI=1/C25H22N2O2/c1-2-29-20-14-12-19(13-15-20)24-16-22(21-10-6-7-11-23(21)27-24)25(28)26-17-18-8-4-3-5-9-18/h3-16H,2,17H2,1H3,(H,26,28)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=103.105 kcal/mol

Physical Properties
Molecular Weight: 382.463 g/mol	logS: -6.66022	SlogP: 5.4969	Reactive groups: 0

Topological Properties
Globularity: 0.0382715	Sterimol/B1: 3.62661	Sterimol/B2: 3.74923	Sterimol/B3: 6.46483
Sterimol/B4: 9.99737	Sterimol/L: 15.5087

Surface and Volume Properties
Accessible surface: 699.995	Positive charged surface: 408.082	Negative charged surface: 280.261	Volume: 383
Hydrophobic surface: 610.664	Hydrophilic surface: 89.331

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: 1	Oprea's lead like rule: 1

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.