MMsINC Database Search


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

MMsINC code: MMs02223785

Type: Neutral
Formula: C₁₄H₂₀N₂O₂

SMILES:

OC(=O)CCN1CCN(CC1)c1ccccc1C

InChI:

InChI=1/C14H20N2O2/c1-12-4-2-3-5-13(12)16-10-8-15(9-11-16)7-6-14(17)18/h2-5H,6-11H2,1H3,(H,17,18)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=101.224 kcal/mol

Physical Properties
Molecular Weight: 248.326 g/mol	logS: -1.39725	SlogP: 1.59172	Reactive groups: 0

Topological Properties
Globularity: 0.0873105	Sterimol/B1: 2.09641	Sterimol/B2: 3.00787	Sterimol/B3: 4.39467
Sterimol/B4: 6.66554	Sterimol/L: 16.1349

Surface and Volume Properties
Accessible surface: 488.36	Positive charged surface: 344.054	Negative charged surface: 144.306	Volume: 253
Hydrophobic surface: 378.089	Hydrophilic surface: 110.271

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.