MMsINC Database Search


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

MMsINC code: MMs00346591

Type: Neutral
Formula: C₂₀H₂₀N₂O₃

SMILES:

O1CCCC1C(=O)Nc1cc(ccc1C)-c1oc2c(n1)cc(cc2)C

InChI:

InChI=1/C20H20N2O3/c1-12-5-8-17-16(10-12)22-20(25-17)14-7-6-13(2)15(11-14)21-19(23)18-4-3-9-24-18/h5-8,10-11,18H,3-4,9H2,1-2H3,(H,21,23)/t18-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=95.2252 kcal/mol

Physical Properties
Molecular Weight: 336.391 g/mol	logS: -6.23205	SlogP: 4.22914	Reactive groups: 0

Topological Properties
Globularity: 0.0156923	Sterimol/B1: 3.03271	Sterimol/B2: 3.25261	Sterimol/B3: 4.63944
Sterimol/B4: 6.99763	Sterimol/L: 18.3938

Surface and Volume Properties
Accessible surface: 615.829	Positive charged surface: 396.167	Negative charged surface: 219.663	Volume: 326.75
Hydrophobic surface: 530.423	Hydrophilic surface: 85.406

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.