MMsINC Database Search


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

MMsINC code: MMs02800839

Type: Ionized
Formula: C₁₇H₂₁N₂O+

SMILES:

OC(CC[NH+]1CCc2c(C1)cccc2)c1ncccc1

InChI:

InChI=1/C17H20N2O/c20-17(16-7-3-4-10-18-16)9-12-19-11-8-14-5-1-2-6-15(14)13-19/h1-7,10,17,20H,8-9,11-13H2/p+1/t17-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=49.4688 kcal/mol

Physical Properties
Molecular Weight: 269.368 g/mol	logS: -2.07772	SlogP: 1.50817	Reactive groups: 0

Topological Properties
Globularity: 0.0527583	Sterimol/B1: 2.75549	Sterimol/B2: 3.48658	Sterimol/B3: 3.94441
Sterimol/B4: 5.81098	Sterimol/L: 16.4967

Surface and Volume Properties
Accessible surface: 535.258	Positive charged surface: 374.418	Negative charged surface: 160.839	Volume: 283.5
Hydrophobic surface: 475.448	Hydrophilic surface: 59.81

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

Parent related molecule:

MMs02800838
PUBCHEM-ZINC01394503