MMsINC Database Search


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

MMsINC code: MMs02075054

Type: Neutral
Formula: C₁₇H₂₀N₂O₂

SMILES:

O=C1N2CCc3cc(NC(=O)C4CCCC4)cc(CC1)c23

InChI:

InChI=1/C17H20N2O2/c20-15-6-5-12-9-14(10-13-7-8-19(15)16(12)13)18-17(21)11-3-1-2-4-11/h9-11H,1-8H2,(H,18,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=63.2639 kcal/mol

Physical Properties
Molecular Weight: 284.359 g/mol	logS: -3.27203	SlogP: 2.65054	Reactive groups: 0

Topological Properties
Globularity: 0.0402613	Sterimol/B1: 2.50172	Sterimol/B2: 3.77735	Sterimol/B3: 3.83016
Sterimol/B4: 5.3988	Sterimol/L: 15.7775

Surface and Volume Properties
Accessible surface: 523.454	Positive charged surface: 383.009	Negative charged surface: 140.446	Volume: 278.625
Hydrophobic surface: 447.826	Hydrophilic surface: 75.628

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.