MMsINC Database Search


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

MMsINC code: MMs01951513

Type: Neutral
Formula: C₂₄H₂₆N₄O

SMILES:

O=C(Nc1nn(c2nc3c(cc(cc3)C)cc12)CC)c1ccc(cc1)C(C)(C)C

InChI:

InChI=1/C24H26N4O/c1-6-28-22-19(14-17-13-15(2)7-12-20(17)25-22)21(27-28)26-23(29)16-8-10-18(11-9-16)24(3,4)5/h7-14H,6H2,1-5H3,(H,26,27,29)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=109.417 kcal/mol

Physical Properties
Molecular Weight: 386.499 g/mol	logS: -8.48917	SlogP: 5.72902	Reactive groups: 0

Topological Properties
Globularity: 0.0214098	Sterimol/B1: 2.44374	Sterimol/B2: 2.76468	Sterimol/B3: 4.46842
Sterimol/B4: 10.9656	Sterimol/L: 19.0694

Surface and Volume Properties
Accessible surface: 706.741	Positive charged surface: 443.47	Negative charged surface: 251.888	Volume: 392.25
Hydrophobic surface: 561.064	Hydrophilic surface: 145.677

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: 1	Oprea's lead like rule: 1

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.