MMsINC Database Search


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

MMsINC code: MMs01328398

Type: Tautomer
Formula: C₁₅H₂₆N₂O₃+2

SMILES:

O(CC[NH+]1CC[NH+](CC1)C)c1c(OC)cccc1OC

InChI:

InChI=1/C15H24N2O3/c1-16-7-9-17(10-8-16)11-12-20-15-13(18-2)5-4-6-14(15)19-3/h4-6H,7-12H2,1-3H3/p+2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=127.013 kcal/mol

Physical Properties
Molecular Weight: 282.384 g/mol	logS: -1.43186	SlogP: -1.5042	Reactive groups: 0

Topological Properties
Globularity: 0.0909821	Sterimol/B1: 2.40355	Sterimol/B2: 4.41487	Sterimol/B3: 4.58667
Sterimol/B4: 5.61647	Sterimol/L: 14.305

Surface and Volume Properties
Accessible surface: 534.832	Positive charged surface: 482.748	Negative charged surface: 52.0832	Volume: 297.875
Hydrophobic surface: 465.088	Hydrophilic surface: 69.744

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 2
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:

Parent related molecule:

MMs01328397
ENAMINE-ZINC03247041