MMsINC Database Search


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

MMsINC code: MMs00824936

Type: Neutral
Formula: C₁₈H₂₃N₃O₃

SMILES:

O(C)c1c2c(nc(N3CCN(CC3)C(=O)C)cc2C)c(OC)cc1

InChI:

InChI=1/C18H23N3O3/c1-12-11-16(21-9-7-20(8-10-21)13(2)22)19-18-15(24-4)6-5-14(23-3)17(12)18/h5-6,11H,7-10H2,1-4H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=168 kcal/mol

Physical Properties
Molecular Weight: 329.4 g/mol	logS: -3.00955	SlogP: 2.22892	Reactive groups: 0

Topological Properties
Globularity: 0.0448589	Sterimol/B1: 2.2683	Sterimol/B2: 3.42614	Sterimol/B3: 4.01945
Sterimol/B4: 9.69605	Sterimol/L: 16.4613

Surface and Volume Properties
Accessible surface: 581.118	Positive charged surface: 455.9	Negative charged surface: 120.211	Volume: 322
Hydrophobic surface: 509.895	Hydrophilic surface: 71.223

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 4	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.