MMsINC Database Search


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

MMsINC code: MMs00180260

Type: Neutral
Formula: C₁₈H₁₉N₃O

SMILES:

O(C)c1cc(ccc1)CNc1ncc(n1C)-c1ccccc1

InChI:

InChI=1/C18H19N3O/c1-21-17(15-8-4-3-5-9-15)13-20-18(21)19-12-14-7-6-10-16(11-14)22-2/h3-11,13H,12H2,1-2H3,(H,19,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=66.0876 kcal/mol

Physical Properties
Molecular Weight: 293.37 g/mol	logS: -4.49477	SlogP: 4.3334	Reactive groups: 0

Topological Properties
Globularity: 0.0524754	Sterimol/B1: 2.53402	Sterimol/B2: 4.01502	Sterimol/B3: 4.15038
Sterimol/B4: 5.83419	Sterimol/L: 18.4649

Surface and Volume Properties
Accessible surface: 566.288	Positive charged surface: 394.321	Negative charged surface: 171.967	Volume: 300.5
Hydrophobic surface: 516.234	Hydrophilic surface: 50.054

Pharmacophoric Properties
Hydrogen bond donors: 1	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: 0	Oprea's lead like rule: 1

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.