MMsINC Database Search


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

MMsINC code: MMs00911054

Type: Neutral
Formula: C₂₂H₂₅N₃O₃

SMILES:

o1c2c(nc1N1CCC(CC1)C(=O)NCc1ccc(OCC)cc1)cccc2

InChI:

InChI=1/C22H25N3O3/c1-2-27-18-9-7-16(8-10-18)15-23-21(26)17-11-13-25(14-12-17)22-24-19-5-3-4-6-20(19)28-22/h3-10,17H,2,11-15H2,1H3,(H,23,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=83.6798 kcal/mol

Physical Properties
Molecular Weight: 379.46 g/mol	logS: -5.17096	SlogP: 4.0257	Reactive groups: 0

Topological Properties
Globularity: 0.036958	Sterimol/B1: 2.44515	Sterimol/B2: 2.91963	Sterimol/B3: 4.65395
Sterimol/B4: 7.68717	Sterimol/L: 22.3906

Surface and Volume Properties
Accessible surface: 699.201	Positive charged surface: 478.846	Negative charged surface: 220.355	Volume: 371
Hydrophobic surface: 577.416	Hydrophilic surface: 121.785

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.