MMsINC Database Search


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

MMsINC code: MMs02812137

Type: Neutral
Formula: C₂₀H₂₀N₂O₂

SMILES:

O(C)c1ccccc1N1CCc2c1c1c(nc2C)c(OC)ccc1

InChI:

InChI=1/C20H20N2O2/c1-13-14-11-12-22(16-8-4-5-9-17(16)23-2)20(14)15-7-6-10-18(24-3)19(15)21-13/h4-10H,11-12H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=137.857 kcal/mol

Physical Properties
Molecular Weight: 320.392 g/mol	logS: -4.32271	SlogP: 4.25459	Reactive groups: 0

Topological Properties
Globularity: 0.197125	Sterimol/B1: 2.22054	Sterimol/B2: 4.79863	Sterimol/B3: 4.99684
Sterimol/B4: 8.50468	Sterimol/L: 13.8665

Surface and Volume Properties
Accessible surface: 569.606	Positive charged surface: 425.952	Negative charged surface: 138.897	Volume: 318.25
Hydrophobic surface: 535.893	Hydrophilic surface: 33.713

Pharmacophoric Properties
Hydrogen bond donors: 0	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.