MMsINC Database Search


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

MMsINC code: MMs00436033

Type: Neutral
Formula: C₂₀H₂₀N₂O₂

SMILES:

o1c(nc(C(=O)NCCCc2ccccc2)c1C)-c1ccccc1

InChI:

InChI=1/C20H20N2O2/c1-15-18(22-20(24-15)17-12-6-3-7-13-17)19(23)21-14-8-11-16-9-4-2-5-10-16/h2-7,9-10,12-13H,8,11,14H2,1H3,(H,21,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=61.0724 kcal/mol

Physical Properties
Molecular Weight: 320.392 g/mol	logS: -5.52865	SlogP: 4.01259	Reactive groups: 0

Topological Properties
Globularity: 0.0318037	Sterimol/B1: 1.969	Sterimol/B2: 3.61669	Sterimol/B3: 3.61914
Sterimol/B4: 9.69933	Sterimol/L: 18.3143

Surface and Volume Properties
Accessible surface: 632.31	Positive charged surface: 379.931	Negative charged surface: 252.379	Volume: 325
Hydrophobic surface: 569.492	Hydrophilic surface: 62.818

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.