MMsINC Database Search


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

MMsINC code: MMs00842563

Type: Neutral
Formula: C₂₀H₂₈N₂O₂

SMILES:

O=C1N(C(C)C)C(CC1)C(=O)N1CCC(CC1)Cc1ccccc1

InChI:

InChI=1/C20H28N2O2/c1-15(2)22-18(8-9-19(22)23)20(24)21-12-10-17(11-13-21)14-16-6-4-3-5-7-16/h3-7,15,17-18H,8-14H2,1-2H3/t18-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=70.9111 kcal/mol

Physical Properties
Molecular Weight: 328.456 g/mol	logS: -3.38218	SlogP: 2.86707	Reactive groups: 0

Topological Properties
Globularity: 0.0825401	Sterimol/B1: 3.2609	Sterimol/B2: 3.32643	Sterimol/B3: 4.3648
Sterimol/B4: 6.17104	Sterimol/L: 16.1851

Surface and Volume Properties
Accessible surface: 592.792	Positive charged surface: 410.354	Negative charged surface: 182.438	Volume: 341.625
Hydrophobic surface: 511.794	Hydrophilic surface: 80.998

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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.