MMsINC Database Search


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

MMsINC code: MMs01206386

Type: Neutral
Formula: C₂₂H₂₆N₄O₂

SMILES:

o1cccc1-c1nc(N2CCN(CC2)C(=O)CC(C)(C)C)c2c(n1)cccc2

InChI:

InChI=1/C22H26N4O2/c1-22(2,3)15-19(27)25-10-12-26(13-11-25)21-16-7-4-5-8-17(16)23-20(24-21)18-9-6-14-28-18/h4-9,14H,10-13,15H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=142.936 kcal/mol

Physical Properties
Molecular Weight: 378.476 g/mol	logS: -6.59641	SlogP: 3.9746	Reactive groups: 0

Topological Properties
Globularity: 0.0600317	Sterimol/B1: 3.40391	Sterimol/B2: 4.15604	Sterimol/B3: 5.49967
Sterimol/B4: 7.9815	Sterimol/L: 16.7279

Surface and Volume Properties
Accessible surface: 664.041	Positive charged surface: 439.353	Negative charged surface: 221.566	Volume: 374
Hydrophobic surface: 552.311	Hydrophilic surface: 111.73

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.