MMsINC Database Search


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

MMsINC code: MMs03429199

Type: Neutral
Formula: C₂₀H₂₈N₂O₂

SMILES:

O=C1NC(C)=C(CC)C(Cc2cc(ccc2)C)=C1N(CCCO)C

InChI:

InChI=1/C20H28N2O2/c1-5-17-15(3)21-20(24)19(22(4)10-7-11-23)18(17)13-16-9-6-8-14(2)12-16/h6,8-9,12,23H,5,7,10-11,13H2,1-4H3,(H,21,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=126.272 kcal/mol

Physical Properties
Molecular Weight: 328.456 g/mol	logS: -3.80422	SlogP: 2.91959	Reactive groups: 0

Topological Properties
Globularity: 0.294845	Sterimol/B1: 2.19689	Sterimol/B2: 3.08037	Sterimol/B3: 6.49516
Sterimol/B4: 9.81753	Sterimol/L: 13.9691

Surface and Volume Properties
Accessible surface: 587.443	Positive charged surface: 397.333	Negative charged surface: 190.11	Volume: 342.75
Hydrophobic surface: 457.306	Hydrophilic surface: 130.137

Pharmacophoric Properties
Hydrogen bond donors: 2	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.