MMsINC Database Search


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

MMsINC code: MMs01947702

Type: Neutral
Formula: C₂₂H₂₅N₃O₂

SMILES:

o1nc(nc1CN(C(=O)c1ccc(cc1)C(C)(C)C)C)-c1cc(ccc1)C

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=127.318 kcal/mol

Physical Properties
Molecular Weight: 363.461 g/mol	logS: -7.48527	SlogP: 4.88112	Reactive groups: 0

Topological Properties
Globularity: 0.0603648	Sterimol/B1: 2.46301	Sterimol/B2: 3.14709	Sterimol/B3: 5.54311
Sterimol/B4: 6.91819	Sterimol/L: 19.5692

Surface and Volume Properties
Accessible surface: 662.491	Positive charged surface: 417.731	Negative charged surface: 244.76	Volume: 367.875
Hydrophobic surface: 533.23	Hydrophilic surface: 129.261

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.