MMsINC Database Search


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

MMsINC code: MMs02339925

Type: Neutral
Formula: C₁₃H₁₈N₂O₂

SMILES:

O=C(NC(=O)CN(CC)CC)c1ccccc1

InChI:

InChI=1/C13H18N2O2/c1-3-15(4-2)10-12(16)14-13(17)11-8-6-5-7-9-11/h5-9H,3-4,10H2,1-2H3,(H,14,16,17)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=68.2134 kcal/mol

Physical Properties
Molecular Weight: 234.299 g/mol	logS: -2.47063	SlogP: 1.2848	Reactive groups: 0

Topological Properties
Globularity: 0.0540774	Sterimol/B1: 2.33177	Sterimol/B2: 2.99345	Sterimol/B3: 3.92226
Sterimol/B4: 5.99322	Sterimol/L: 15.0674

Surface and Volume Properties
Accessible surface: 486.333	Positive charged surface: 313.136	Negative charged surface: 173.197	Volume: 239.75
Hydrophobic surface: 371.158	Hydrophilic surface: 115.175

Pharmacophoric Properties
Hydrogen bond donors: 1	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

MMs02339926
NCID-ZINC01713432