MMsINC Database Search


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

MMsINC code: MMs01891832

Type: Neutral
Formula: C₂₄H₂₄N₄

SMILES:

[nH]1c2c(c3c1cccc3)c(nc1CC(C\C(=N/Nc3ccccc3)\c12)(C)C)C

InChI:

InChI=1/C24H24N4/c1-15-21-17-11-7-8-12-18(17)26-23(21)22-19(25-15)13-24(2,3)14-20(22)28-27-16-9-5-4-6-10-16/h4-12,26-27H,13-14H2,1-3H3/b28-20+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=112.748 kcal/mol

Physical Properties
Molecular Weight: 368.484 g/mol	logS: -5.94846	SlogP: 5.81309	Reactive groups: 0

Topological Properties
Globularity: 0.0436009	Sterimol/B1: 3.34359	Sterimol/B2: 3.58761	Sterimol/B3: 5.55588
Sterimol/B4: 8.08464	Sterimol/L: 15.4353

Surface and Volume Properties
Accessible surface: 632.696	Positive charged surface: 366.442	Negative charged surface: 253.783	Volume: 373.25
Hydrophobic surface: 570.536	Hydrophilic surface: 62.16

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	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: 0

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.