MMsINC Database Search


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

MMsINC code: MMs00536460

Type: Neutral
Formula: C₁₈H₁₈N₂O₃

SMILES:

Oc1ccc(N2CC(CC2=O)C(=O)NCc2ccccc2)cc1

InChI:

InChI=1/C18H18N2O3/c21-16-8-6-15(7-9-16)20-12-14(10-17(20)22)18(23)19-11-13-4-2-1-3-5-13/h1-9,14,21H,10-12H2,(H,19,23)/t14-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=51.0472 kcal/mol

Physical Properties
Molecular Weight: 310.353 g/mol	logS: -2.84674	SlogP: 2.3279	Reactive groups: 0

Topological Properties
Globularity: 0.0297951	Sterimol/B1: 2.98517	Sterimol/B2: 3.60826	Sterimol/B3: 3.79355
Sterimol/B4: 4.35827	Sterimol/L: 19.1802

Surface and Volume Properties
Accessible surface: 570.405	Positive charged surface: 344.306	Negative charged surface: 226.099	Volume: 298.125
Hydrophobic surface: 440.374	Hydrophilic surface: 130.031

Pharmacophoric Properties
Hydrogen bond donors: 2	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:

Ions/Tautomers related molecules: no related molecules available.