MMsINC Database Search


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

MMsINC code: MMs01213656

Type: Neutral
Formula: C₁₄H₁₈N₂O₂

SMILES:

O(\C(=N/C(=O)c1cc(ccc1)C)\NCC=C)CC

InChI:

InChI=1/C14H18N2O2/c1-4-9-15-14(18-5-2)16-13(17)12-8-6-7-11(3)10-12/h4,6-8,10H,1,5,9H2,2-3H3,(H,15,16,17)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=16.757 kcal/mol

Physical Properties
Molecular Weight: 246.31 g/mol	logS: -3.38727	SlogP: 2.30332	Reactive groups: 0

Topological Properties
Globularity: 0.078678	Sterimol/B1: 2.56449	Sterimol/B2: 3.38457	Sterimol/B3: 3.76403
Sterimol/B4: 9.57849	Sterimol/L: 13.9179

Surface and Volume Properties
Accessible surface: 536.225	Positive charged surface: 338.07	Negative charged surface: 198.155	Volume: 254.875
Hydrophobic surface: 403.646	Hydrophilic surface: 132.579

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.