MMsINC Database Search


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

MMsINC code: MMs01778491

Type: Neutral
Formula: C₁₈H₂₈N₂O

SMILES:

O1CCc2c(cccc2)C1CNCCCN1CCCCC1

InChI:

InChI=1/C18H28N2O/c1-4-11-20(12-5-1)13-6-10-19-15-18-17-8-3-2-7-16(17)9-14-21-18/h2-3,7-8,18-19H,1,4-6,9-15H2/t18-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=55.6143 kcal/mol

Physical Properties
Molecular Weight: 288.435 g/mol	logS: -2.3057	SlogP: 2.86147	Reactive groups: 0

Topological Properties
Globularity: 0.0260487	Sterimol/B1: 2.61625	Sterimol/B2: 3.34039	Sterimol/B3: 3.61902
Sterimol/B4: 6.43458	Sterimol/L: 18.5228

Surface and Volume Properties
Accessible surface: 594.962	Positive charged surface: 470.617	Negative charged surface: 124.346	Volume: 312.125
Hydrophobic surface: 569.1	Hydrophilic surface: 25.862

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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

MMs01778492
IBS-ZINC01836149