MMsINC Database Search


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

MMsINC code: MMs00196446

Type: Neutral
Formula: C₂₄H₂₂N₄O

SMILES:

O=C(Nc1cc(C)c(cc1)C)Cn1nc(nc1-c1ccccc1)-c1ccccc1

InChI:

InChI=1/C24H22N4O/c1-17-13-14-21(15-18(17)2)25-22(29)16-28-24(20-11-7-4-8-12-20)26-23(27-28)19-9-5-3-6-10-19/h3-15H,16H2,1-2H3,(H,25,29)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=122.348 kcal/mol

Physical Properties
Molecular Weight: 382.467 g/mol	logS: -8.19298	SlogP: 5.13404	Reactive groups: 0

Topological Properties
Globularity: 0.0596435	Sterimol/B1: 2.34969	Sterimol/B2: 3.5494	Sterimol/B3: 5.64944
Sterimol/B4: 10.0376	Sterimol/L: 17.8274

Surface and Volume Properties
Accessible surface: 696.694	Positive charged surface: 403.428	Negative charged surface: 293.266	Volume: 382.75
Hydrophobic surface: 638.282	Hydrophilic surface: 58.412

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.