MMsINC Database Search


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

MMsINC code: MMs02674561

Type: Neutral
Formula: C₂₀H₂₆N₂O

SMILES:

O=C(Nc1c(cccc1C(C)C)C(C)C)NCc1ccccc1

InChI:

InChI=1/C20H26N2O/c1-14(2)17-11-8-12-18(15(3)4)19(17)22-20(23)21-13-16-9-6-5-7-10-16/h5-12,14-15H,13H2,1-4H3,(H2,21,22,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=74.6787 kcal/mol

Physical Properties
Molecular Weight: 310.441 g/mol	logS: -5.57791	SlogP: 5.5215	Reactive groups: 0

Topological Properties
Globularity: 0.0909467	Sterimol/B1: 2.37985	Sterimol/B2: 2.67845	Sterimol/B3: 4.95895
Sterimol/B4: 9.11113	Sterimol/L: 16.1433

Surface and Volume Properties
Accessible surface: 603.794	Positive charged surface: 389.569	Negative charged surface: 214.225	Volume: 334.5
Hydrophobic surface: 483.307	Hydrophilic surface: 120.487

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 1	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: 1	Oprea's lead like rule: 1

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.