MMsINC Database Search


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

MMsINC code: MMs02652324

Type: Neutral
Formula: C₁₆H₁₈N₂O₃

SMILES:

O(CC(O)CNC(=O)c1ccc(N)cc1)c1ccccc1

InChI:

InChI=1/C16H18N2O3/c17-13-8-6-12(7-9-13)16(20)18-10-14(19)11-21-15-4-2-1-3-5-15/h1-9,14,19H,10-11,17H2,(H,18,20)/t14-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=77.943 kcal/mol

Physical Properties
Molecular Weight: 286.331 g/mol	logS: -2.89407	SlogP: 1.4385	Reactive groups: 0

Topological Properties
Globularity: 0.0113317	Sterimol/B1: 2.10917	Sterimol/B2: 3.69024	Sterimol/B3: 3.91944
Sterimol/B4: 4.18845	Sterimol/L: 19.6098

Surface and Volume Properties
Accessible surface: 560.075	Positive charged surface: 344.511	Negative charged surface: 215.564	Volume: 280.375
Hydrophobic surface: 407.228	Hydrophilic surface: 152.847

Pharmacophoric Properties
Hydrogen bond donors: 3	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.