MMsINC Database Search


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

MMsINC code: MMs00256521

Type: Neutral
Formula: C₁₉H₂₈N₂O

SMILES:

Oc1c2c(nc(C)c1CN(CCCC)CCCC)cccc2

InChI:

InChI=1/C19H28N2O/c1-4-6-12-21(13-7-5-2)14-17-15(3)20-18-11-9-8-10-16(18)19(17)22/h8-11H,4-7,12-14H2,1-3H3,(H,20,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=65.6608 kcal/mol

Physical Properties
Molecular Weight: 300.446 g/mol	logS: -3.88471	SlogP: 4.91742	Reactive groups: 0

Topological Properties
Globularity: 0.197298	Sterimol/B1: 2.1797	Sterimol/B2: 3.80818	Sterimol/B3: 5.50921
Sterimol/B4: 10.5669	Sterimol/L: 15.074

Surface and Volume Properties
Accessible surface: 599.273	Positive charged surface: 419.86	Negative charged surface: 174.174	Volume: 326.75
Hydrophobic surface: 501.287	Hydrophilic surface: 97.986

Pharmacophoric Properties
Hydrogen bond donors: 1	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

MMs00256522
ASINEX-ZINC01766082