MMsINC Database Search


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

MMsINC code: MMs02759084

Type: Neutral
Formula: C₂₁H₂₆N₆O

SMILES:

Oc1ccccc1Nc1nc(nc(n1)N(CC)CC)Nc1cc(ccc1C)C

InChI:

InChI=1/C21H26N6O/c1-5-27(6-2)21-25-19(22-16-9-7-8-10-18(16)28)24-20(26-21)23-17-13-14(3)11-12-15(17)4/h7-13,28H,5-6H2,1-4H3,(H2,22,23,24,25,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=23.3301 kcal/mol

Physical Properties
Molecular Weight: 378.48 g/mol	logS: -6.35033	SlogP: 4.52744	Reactive groups: 0

Topological Properties
Globularity: 0.098345	Sterimol/B1: 2.85553	Sterimol/B2: 4.76916	Sterimol/B3: 5.17009
Sterimol/B4: 8.67418	Sterimol/L: 14.9002

Surface and Volume Properties
Accessible surface: 665.893	Positive charged surface: 444.548	Negative charged surface: 221.345	Volume: 381.875
Hydrophobic surface: 508.686	Hydrophilic surface: 157.207

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 4	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.