MMsINC Database Search


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

MMsINC code: MMs01547290

Type: Neutral
Formula: C₁₇H₁₈N₂O₃

SMILES:

O(CC(=O)Nc1ccccc1CC)c1ccccc1C(=O)N

InChI:

InChI=1/C17H18N2O3/c1-2-12-7-3-5-9-14(12)19-16(20)11-22-15-10-6-4-8-13(15)17(18)21/h3-10H,2,11H2,1H3,(H2,18,21)(H,19,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=95.6395 kcal/mol

Physical Properties
Molecular Weight: 298.342 g/mol	logS: -4.3595	SlogP: 2.36537	Reactive groups: 0

Topological Properties
Globularity: 0.020699	Sterimol/B1: 2.4716	Sterimol/B2: 2.51314	Sterimol/B3: 3.42065
Sterimol/B4: 7.48822	Sterimol/L: 15.5637

Surface and Volume Properties
Accessible surface: 555.21	Positive charged surface: 343.662	Negative charged surface: 211.548	Volume: 291.125
Hydrophobic surface: 405.397	Hydrophilic surface: 149.813

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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.