MMsINC Database Search


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

MMsINC code: MMs00245250

Type: Neutral
Formula: C₁₉H₁₉N₃O

SMILES:

O=C(N1CCC(CC1)c1[nH]c2c(n1)cccc2)c1ccccc1

InChI:

InChI=1/C19H19N3O/c23-19(15-6-2-1-3-7-15)22-12-10-14(11-13-22)18-20-16-8-4-5-9-17(16)21-18/h1-9,14H,10-13H2,(H,20,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=67.5625 kcal/mol

Physical Properties
Molecular Weight: 305.381 g/mol	logS: -3.93285	SlogP: 3.5827	Reactive groups: 0

Topological Properties
Globularity: 0.0735648	Sterimol/B1: 2.54082	Sterimol/B2: 3.41579	Sterimol/B3: 4.37134
Sterimol/B4: 6.36197	Sterimol/L: 17.2275

Surface and Volume Properties
Accessible surface: 558.272	Positive charged surface: 345.84	Negative charged surface: 212.432	Volume: 302.5
Hydrophobic surface: 487.347	Hydrophilic surface: 70.925

Pharmacophoric Properties
Hydrogen bond donors: 2	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.