MMsINC Database Search


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

MMsINC code: MMs00922341

Type: Neutral
Formula: C₁₈H₁₈N₄O₂

SMILES:

O(C)c1ccccc1NC(=O)N1CCn2c(nc3c2cccc3)C1

InChI:

InChI=1/C18H18N4O2/c1-24-16-9-5-3-7-14(16)20-18(23)21-10-11-22-15-8-4-2-6-13(15)19-17(22)12-21/h2-9H,10-12H2,1H3,(H,20,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=73.9573 kcal/mol

Physical Properties
Molecular Weight: 322.368 g/mol	logS: -3.43485	SlogP: 3.6254	Reactive groups: 0

Topological Properties
Globularity: 0.0436608	Sterimol/B1: 2.40241	Sterimol/B2: 2.94796	Sterimol/B3: 4.23476
Sterimol/B4: 7.83702	Sterimol/L: 16.8876

Surface and Volume Properties
Accessible surface: 567.54	Positive charged surface: 388.791	Negative charged surface: 178.749	Volume: 304.375
Hydrophobic surface: 499.306	Hydrophilic surface: 68.234

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.