MMsINC Database Search


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

MMsINC code: MMs03297074

Type: Ionized
Formula: C₂₃H₄₀NO+

SMILES:

Oc1c(cc(cc1C[NH+](C)C)C(CCCCCC)C)C1CCCCC1

InChI:

InChI=1/C23H39NO/c1-5-6-7-9-12-18(2)20-15-21(17-24(3)4)23(25)22(16-20)19-13-10-8-11-14-19/h15-16,18-19,25H,5-14,17H2,1-4H3/p+1/t18-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=35.9517 kcal/mol

Physical Properties
Molecular Weight: 346.579 g/mol	logS: -7.58498	SlogP: 5.4247	Reactive groups: 0

Topological Properties
Globularity: 0.109277	Sterimol/B1: 3.12685	Sterimol/B2: 4.70514	Sterimol/B3: 6.00686
Sterimol/B4: 8.99322	Sterimol/L: 18.2187

Surface and Volume Properties
Accessible surface: 717.745	Positive charged surface: 612.184	Negative charged surface: 105.561	Volume: 402.75
Hydrophobic surface: 603.536	Hydrophilic surface: 114.209

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: 1	Oprea's lead like rule: 0

search links for this molecule:

Parent related molecule:

MMs03297073
PUBCHEM-ZINC05524252