MMsINC Database Search


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

MMsINC code: MMs00855185

Type: Neutral
Formula: C₂₂H₁₉N₃O

SMILES:

O(C)c1cc(Nc2nc(c3cc(ccc3n2)C)-c2ccccc2)ccc1

InChI:

InChI=1/C22H19N3O/c1-15-11-12-20-19(13-15)21(16-7-4-3-5-8-16)25-22(24-20)23-17-9-6-10-18(14-17)26-2/h3-14H,1-2H3,(H,23,24,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=95.1569 kcal/mol

Physical Properties
Molecular Weight: 341.414 g/mol	logS: -7.27596	SlogP: 5.35742	Reactive groups: 0

Topological Properties
Globularity: 0.0368635	Sterimol/B1: 2.29365	Sterimol/B2: 2.2982	Sterimol/B3: 3.84321
Sterimol/B4: 9.14591	Sterimol/L: 16.607

Surface and Volume Properties
Accessible surface: 612.643	Positive charged surface: 384.385	Negative charged surface: 220.494	Volume: 339.25
Hydrophobic surface: 551.94	Hydrophilic surface: 60.703

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.