MMsINC Database Search


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

MMsINC code: MMs00237566

Type: Neutral
Formula: C₁₉H₂₄N₆O

SMILES:

O1CCN(CC1)c1nc(nc2n(nnc12)Cc1ccccc1)CC(C)C

InChI:

InChI=1/C19H24N6O/c1-14(2)12-16-20-18(24-8-10-26-11-9-24)17-19(21-16)25(23-22-17)13-15-6-4-3-5-7-15/h3-7,14H,8-13H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=132.262 kcal/mol

Physical Properties
Molecular Weight: 352.442 g/mol	logS: -4.24058	SlogP: 2.57107	Reactive groups: 0

Topological Properties
Globularity: 0.125883	Sterimol/B1: 2.20287	Sterimol/B2: 3.45034	Sterimol/B3: 4.61962
Sterimol/B4: 11.2304	Sterimol/L: 15.0593

Surface and Volume Properties
Accessible surface: 619.172	Positive charged surface: 440.876	Negative charged surface: 178.296	Volume: 346.375
Hydrophobic surface: 490.048	Hydrophilic surface: 129.124

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 5	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.