MMsINC Database Search


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

MMsINC code: MMs00335449

Type: Neutral
Formula: C₂₂H₃₁N₃O₂

SMILES:

o1nc(nc1CCCC(=O)NC1CCCCC1)-c1ccc(cc1)C(C)(C)C

InChI:

InChI=1/C22H31N3O2/c1-22(2,3)17-14-12-16(13-15-17)21-24-20(27-25-21)11-7-10-19(26)23-18-8-5-4-6-9-18/h12-15,18H,4-11H2,1-3H3,(H,23,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=75.2077 kcal/mol

Physical Properties
Molecular Weight: 369.509 g/mol	logS: -6.96574	SlogP: 4.80567	Reactive groups: 0

Topological Properties
Globularity: 0.0271193	Sterimol/B1: 2.31566	Sterimol/B2: 3.16308	Sterimol/B3: 4.89386
Sterimol/B4: 6.81165	Sterimol/L: 22.4416

Surface and Volume Properties
Accessible surface: 707.53	Positive charged surface: 496.145	Negative charged surface: 211.384	Volume: 383.625
Hydrophobic surface: 568.17	Hydrophilic surface: 139.36

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.