MMsINC Database Search


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

MMsINC code: MMs00695715

Type: Ionized
Formula: C₁₇H₂₅N₂O+

SMILES:

Oc1c2c(nc(C)c1C[NH+](CCCC)CC)cccc2

InChI:

InChI=1/C17H24N2O/c1-4-6-11-19(5-2)12-15-13(3)18-16-10-8-7-9-14(16)17(15)20/h7-10H,4-6,11-12H2,1-3H3,(H,18,20)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=39.8595 kcal/mol

Physical Properties
Molecular Weight: 273.4 g/mol	logS: -3.14333	SlogP: 2.72012	Reactive groups: 0

Topological Properties
Globularity: 0.170029	Sterimol/B1: 2.45755	Sterimol/B2: 2.56178	Sterimol/B3: 5.3352
Sterimol/B4: 8.65424	Sterimol/L: 13.7243

Surface and Volume Properties
Accessible surface: 543.044	Positive charged surface: 380.719	Negative charged surface: 157.145	Volume: 299.125
Hydrophobic surface: 444.415	Hydrophilic surface: 98.629

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 1
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:

MMs00695714
CHEMBRIDGE-ZINC01766104