MMsINC Database Search


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

MMsINC code: MMs00886226

Type: Neutral
Formula: C₂₅H₂₅N₃O₂

SMILES:

O(CC(=O)NCCc1nc2c(n1Cc1ccccc1C)cccc2)c1ccccc1

InChI:

InChI=1/C25H25N3O2/c1-19-9-5-6-10-20(19)17-28-23-14-8-7-13-22(23)27-24(28)15-16-26-25(29)18-30-21-11-3-2-4-12-21/h2-14H,15-18H2,1H3,(H,26,29)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=118.814 kcal/mol

Physical Properties
Molecular Weight: 399.494 g/mol	logS: -5.82455	SlogP: 4.39709	Reactive groups: 0

Topological Properties
Globularity: 0.0463956	Sterimol/B1: 2.25561	Sterimol/B2: 5.12197	Sterimol/B3: 5.15839
Sterimol/B4: 6.90746	Sterimol/L: 19.9671

Surface and Volume Properties
Accessible surface: 705.354	Positive charged surface: 416.061	Negative charged surface: 289.292	Volume: 398.375
Hydrophobic surface: 613.868	Hydrophilic surface: 91.486

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: no related molecules available.