MMsINC Database Search


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

MMsINC code: MMs00977023

Type: Neutral
Formula: C₁₄H₁₈N₂O₃

SMILES:

O=C1N(CCC1)c1cc(ccc1)C(=O)NCCOC

InChI:

InChI=1/C14H18N2O3/c1-19-9-7-15-14(18)11-4-2-5-12(10-11)16-8-3-6-13(16)17/h2,4-5,10H,3,6-9H2,1H3,(H,15,18)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=55.87 kcal/mol

Physical Properties
Molecular Weight: 262.309 g/mol	logS: -2.00228	SlogP: 1.1896	Reactive groups: 0

Topological Properties
Globularity: 0.0224965	Sterimol/B1: 2.3804	Sterimol/B2: 3.50151	Sterimol/B3: 3.94939
Sterimol/B4: 4.81088	Sterimol/L: 16.9924

Surface and Volume Properties
Accessible surface: 520.891	Positive charged surface: 379.687	Negative charged surface: 141.205	Volume: 257.375
Hydrophobic surface: 433.989	Hydrophilic surface: 86.902

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: no related molecules available.