MMsINC Database Search


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

MMsINC code: MMs00074393

Type: Neutral
Formula: C₁₈H₁₉N₃O

SMILES:

O=C(NCCc1[nH]c2c(n1)cccc2)CCc1ccccc1

InChI:

InChI=1/C18H19N3O/c22-18(11-10-14-6-2-1-3-7-14)19-13-12-17-20-15-8-4-5-9-16(15)21-17/h1-9H,10-13H2,(H,19,22)(H,20,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=40.9074 kcal/mol

Physical Properties
Molecular Weight: 293.37 g/mol	logS: -3.55529	SlogP: 2.85434	Reactive groups: 0

Topological Properties
Globularity: 0.0253355	Sterimol/B1: 3.29848	Sterimol/B2: 3.42276	Sterimol/B3: 3.61091
Sterimol/B4: 4.37315	Sterimol/L: 20.546

Surface and Volume Properties
Accessible surface: 590.036	Positive charged surface: 374.907	Negative charged surface: 215.13	Volume: 298
Hydrophobic surface: 498.338	Hydrophilic surface: 91.698

Pharmacophoric Properties
Hydrogen bond donors: 3	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.