MMsINC Database Search


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

MMsINC code: MMs00227709

Type: Neutral
Formula: C₁₄H₁₈N₂O₃

SMILES:

O1CCN(CC)C(=O)C1CC(=O)Nc1ccccc1

InChI:

InChI=1/C14H18N2O3/c1-2-16-8-9-19-12(14(16)18)10-13(17)15-11-6-4-3-5-7-11/h3-7,12H,2,8-10H2,1H3,(H,15,17)/t12-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=69.5497 kcal/mol

Physical Properties
Molecular Weight: 262.309 g/mol	logS: -2.15416	SlogP: 1.2625	Reactive groups: 0

Topological Properties
Globularity: 0.0328939	Sterimol/B1: 2.25655	Sterimol/B2: 3.17273	Sterimol/B3: 4.15478
Sterimol/B4: 5.20005	Sterimol/L: 16.6292

Surface and Volume Properties
Accessible surface: 513.475	Positive charged surface: 357.825	Negative charged surface: 155.65	Volume: 255.875
Hydrophobic surface: 420.14	Hydrophilic surface: 93.335

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:

Ions/Tautomers related molecules: no related molecules available.