MMsINC Database Search


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

MMsINC code: MMs01134136

Type: Neutral
Formula: C₂₂H₂₅N₃O₃

SMILES:

O(C)c1cc(ccc1)-c1nn(-c2ccc(cc2C)C)c(c1)C(=O)NCCOC

InChI:

InChI=1/C22H25N3O3/c1-15-8-9-20(16(2)12-15)25-21(22(26)23-10-11-27-3)14-19(24-25)17-6-5-7-18(13-17)28-4/h5-9,12-14H,10-11H2,1-4H3,(H,23,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=107.149 kcal/mol

Physical Properties
Molecular Weight: 379.46 g/mol	logS: -5.06043	SlogP: 3.54094	Reactive groups: 0

Topological Properties
Globularity: 0.0543714	Sterimol/B1: 2.3984	Sterimol/B2: 3.19499	Sterimol/B3: 4.86884
Sterimol/B4: 8.51151	Sterimol/L: 17.8945

Surface and Volume Properties
Accessible surface: 653.067	Positive charged surface: 453.505	Negative charged surface: 199.562	Volume: 376.875
Hydrophobic surface: 586.135	Hydrophilic surface: 66.932

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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.