MMsINC Database Search


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

MMsINC code: MMs02625102

Type: Neutral
Formula: C₂₀H₂₆N₂O₂

SMILES:

O=C1N2C(c3c(CCC2)cccc3)CN(C1)C(=O)C1CCCCC1

InChI:

InChI=1/C20H26N2O2/c23-19-14-21(20(24)16-8-2-1-3-9-16)13-18-17-11-5-4-7-15(17)10-6-12-22(18)19/h4-5,7,11,16,18H,1-3,6,8-10,12-14H2/t18-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=137.009 kcal/mol

Physical Properties
Molecular Weight: 326.44 g/mol	logS: -3.8806	SlogP: 3.02047	Reactive groups: 0

Topological Properties
Globularity: 0.141322	Sterimol/B1: 2.53047	Sterimol/B2: 3.90266	Sterimol/B3: 3.98472
Sterimol/B4: 8.23187	Sterimol/L: 14.1671

Surface and Volume Properties
Accessible surface: 524.771	Positive charged surface: 369.075	Negative charged surface: 155.696	Volume: 321.25
Hydrophobic surface: 464.284	Hydrophilic surface: 60.487

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.