MMsINC Database Search


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

MMsINC code: MMs00832863

Type: Neutral
Formula: C₁₉H₂₃N₃O

SMILES:

O=C(Nc1c2CCCc2nc2c1cccc2)CN1CCCCC1

InChI:

InChI=1/C19H23N3O/c23-18(13-22-11-4-1-5-12-22)21-19-14-7-2-3-9-16(14)20-17-10-6-8-15(17)19/h2-3,7,9H,1,4-6,8,10-13H2,(H,20,21,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=99.1634 kcal/mol

Physical Properties
Molecular Weight: 309.413 g/mol	logS: -3.40114	SlogP: 3.14784	Reactive groups: 0

Topological Properties
Globularity: 0.0860505	Sterimol/B1: 2.50877	Sterimol/B2: 2.96996	Sterimol/B3: 4.26993
Sterimol/B4: 9.40709	Sterimol/L: 14.475

Surface and Volume Properties
Accessible surface: 567.131	Positive charged surface: 416.455	Negative charged surface: 147.036	Volume: 314.375
Hydrophobic surface: 514.63	Hydrophilic surface: 52.501

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

MMs00832864
CHEMDIV-ZINC00104222