MMsINC Database Search


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

MMsINC code: MMs03340333

Type: Neutral
Formula: C₁₃H₁₈N₂O₃

SMILES:

O1CCCCC1OC(/C(=N\O)/N)c1ccccc1

InChI:

InChI=1/C13H18N2O3/c14-13(15-16)12(10-6-2-1-3-7-10)18-11-8-4-5-9-17-11/h1-3,6-7,11-12,16H,4-5,8-9H2,(H2,14,15)/t11-,12-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=63.3654 kcal/mol

Physical Properties
Molecular Weight: 250.298 g/mol	logS: -2.37238	SlogP: 2.1128	Reactive groups: 0

Topological Properties
Globularity: 0.15909	Sterimol/B1: 2.097	Sterimol/B2: 3.5705	Sterimol/B3: 3.9761
Sterimol/B4: 7.23838	Sterimol/L: 13.42

Surface and Volume Properties
Accessible surface: 495.5	Positive charged surface: 343.033	Negative charged surface: 152.467	Volume: 244.125
Hydrophobic surface: 371.043	Hydrophilic surface: 124.457

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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.