MMsINC Database Search


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

MMsINC code: MMs01636844

Type: Tautomer
Formula: C₁₈H₂₂N₂O₃

SMILES:

o1cccc1C(N1CCCC1)CNC(=O)c1ccccc1OC

InChI:

InChI=1/C18H22N2O3/c1-22-16-8-3-2-7-14(16)18(21)19-13-15(17-9-6-12-23-17)20-10-4-5-11-20/h2-3,6-9,12,15H,4-5,10-11,13H2,1H3,(H,19,21)/t15-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=92.2186 kcal/mol

Physical Properties
Molecular Weight: 314.385 g/mol	logS: -3.55113	SlogP: 2.9506	Reactive groups: 0

Topological Properties
Globularity: 0.0696026	Sterimol/B1: 2.48165	Sterimol/B2: 2.52024	Sterimol/B3: 4.85393
Sterimol/B4: 7.54691	Sterimol/L: 14.9468

Surface and Volume Properties
Accessible surface: 577.911	Positive charged surface: 396.951	Negative charged surface: 180.96	Volume: 314.875
Hydrophobic surface: 531.595	Hydrophilic surface: 46.316

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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:

Parent related molecule:

MMs01636843
ENAMINE-ZINC05704773