MMsINC Database Search


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

MMsINC code: MMs00235799

Type: Neutral
Formula: C₂₂H₂₅N₃O₂

SMILES:

o1c2c(nc1C1CCN(CC1)C(=O)Nc1ccc(cc1)C(C)C)cccc2

InChI:

InChI=1/C22H25N3O2/c1-15(2)16-7-9-18(10-8-16)23-22(26)25-13-11-17(12-14-25)21-24-19-5-3-4-6-20(19)27-21/h3-10,15,17H,11-14H2,1-2H3,(H,23,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=63.933 kcal/mol

Physical Properties
Molecular Weight: 363.461 g/mol	logS: -5.5447	SlogP: 5.3627	Reactive groups: 0

Topological Properties
Globularity: 0.0473855	Sterimol/B1: 3.60572	Sterimol/B2: 4.32338	Sterimol/B3: 4.46535
Sterimol/B4: 5.00668	Sterimol/L: 21.4783

Surface and Volume Properties
Accessible surface: 666.677	Positive charged surface: 445.324	Negative charged surface: 221.352	Volume: 362.625
Hydrophobic surface: 560.222	Hydrophilic surface: 106.455

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.