MMsINC Database Search


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

MMsINC code: MMs02075108

Type: Neutral
Formula: C₁₆H₂₀N₂O₂

SMILES:

O=C1N2CCc3cc(NC(=O)CCCC)cc(CC1)c23

InChI:

InChI=1/C16H20N2O2/c1-2-3-4-14(19)17-13-9-11-5-6-15(20)18-8-7-12(10-13)16(11)18/h9-10H,2-8H2,1H3,(H,17,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=50.8511 kcal/mol

Physical Properties
Molecular Weight: 272.348 g/mol	logS: -3.1723	SlogP: 2.65054	Reactive groups: 0

Topological Properties
Globularity: 0.0250164	Sterimol/B1: 2.61406	Sterimol/B2: 3.38618	Sterimol/B3: 3.92697
Sterimol/B4: 5.15925	Sterimol/L: 17.4169

Surface and Volume Properties
Accessible surface: 530.381	Positive charged surface: 388.843	Negative charged surface: 141.538	Volume: 271.5
Hydrophobic surface: 420.819	Hydrophilic surface: 109.562

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.