MMsINC Database Search


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

MMsINC code: MMs00868128

Type: Ionized
Formula: C₂₁H₃₃N₂O+

SMILES:

Oc1c2cc(ccc2nc(C)c1C[NH+](CCCC)CCCC)CC

InChI:

InChI=1/C21H32N2O/c1-5-8-12-23(13-9-6-2)15-19-16(4)22-20-11-10-17(7-3)14-18(20)21(19)24/h10-11,14H,5-9,12-13,15H2,1-4H3,(H,22,24)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=40.9732 kcal/mol

Physical Properties
Molecular Weight: 329.508 g/mol	logS: -4.84946	SlogP: 4.06269	Reactive groups: 0

Topological Properties
Globularity: 0.0946896	Sterimol/B1: 2.49953	Sterimol/B2: 2.84198	Sterimol/B3: 5.06787
Sterimol/B4: 9.69601	Sterimol/L: 18.3237

Surface and Volume Properties
Accessible surface: 658.337	Positive charged surface: 485.239	Negative charged surface: 168.692	Volume: 371.75
Hydrophobic surface: 539.509	Hydrophilic surface: 118.828

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:

MMs00868127
CHEMDIV-ZINC01778703