MMsINC Database Search


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

MMsINC code: MMs01036495

Type: Neutral
Formula: C₂₄H₂₄N₄O

SMILES:

O=C(NCCc1ccccc1)CC=1C(=Nc2n(nc(c2)-c2ccccc2)C=1C)C

InChI:

InChI=1/C24H24N4O/c1-17-21(15-24(29)25-14-13-19-9-5-3-6-10-19)18(2)28-23(26-17)16-22(27-28)20-11-7-4-8-12-20/h3-12,16H,13-15H2,1-2H3,(H,25,29)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=102.608 kcal/mol

Physical Properties
Molecular Weight: 384.483 g/mol	logS: -5.50539	SlogP: 4.63607	Reactive groups: 0

Topological Properties
Globularity: 0.0581842	Sterimol/B1: 2.37959	Sterimol/B2: 3.49092	Sterimol/B3: 5.12164
Sterimol/B4: 8.62645	Sterimol/L: 21.4947

Surface and Volume Properties
Accessible surface: 711.028	Positive charged surface: 410.19	Negative charged surface: 300.838	Volume: 388
Hydrophobic surface: 642.443	Hydrophilic surface: 68.585

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.