MMsINC Database Search


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

MMsINC code: MMs00848890

Type: Ionized
Formula: C₁₇H₂₅N₂O+

SMILES:

O=C(NC1CCCC1)C([NH+]1CCCC1)c1ccccc1

InChI:

InChI=1/C17H24N2O/c20-17(18-15-10-4-5-11-15)16(19-12-6-7-13-19)14-8-2-1-3-9-14/h1-3,8-9,15-16H,4-7,10-13H2,(H,18,20)/p+1/t16-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=51.6933 kcal/mol

Physical Properties
Molecular Weight: 273.4 g/mol	logS: -2.91281	SlogP: 1.5607	Reactive groups: 0

Topological Properties
Globularity: 0.145436	Sterimol/B1: 2.56488	Sterimol/B2: 3.61564	Sterimol/B3: 3.82497
Sterimol/B4: 8.85978	Sterimol/L: 13.9355

Surface and Volume Properties
Accessible surface: 533.519	Positive charged surface: 400.754	Negative charged surface: 132.765	Volume: 295.875
Hydrophobic surface: 493.955	Hydrophilic surface: 39.564

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

MMs00848889
CHEMDIV-ZINC00270230