MMsINC Database Search


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

MMsINC code: MMs00953246

Type: Neutral
Formula: C₂₂H₂₅N₃O₂

SMILES:

o1nc(nc1CN(C(=O)c1ccc(cc1C)C)C(C)C)-c1cc(ccc1)C

InChI:

InChI=1/C22H25N3O2/c1-14(2)25(22(26)19-10-9-16(4)11-17(19)5)13-20-23-21(24-27-20)18-8-6-7-15(3)12-18/h6-12,14H,13H2,1-5H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=113.409 kcal/mol

Physical Properties
Molecular Weight: 363.461 g/mol	logS: -7.06795	SlogP: 4.97906	Reactive groups: 0

Topological Properties
Globularity: 0.138275	Sterimol/B1: 3.07894	Sterimol/B2: 3.96308	Sterimol/B3: 4.67794
Sterimol/B4: 9.29977	Sterimol/L: 15.3943

Surface and Volume Properties
Accessible surface: 614.4	Positive charged surface: 376.194	Negative charged surface: 238.206	Volume: 370.75
Hydrophobic surface: 521.249	Hydrophilic surface: 93.151

Pharmacophoric Properties
Hydrogen bond donors: 0	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.