MMsINC Database Search


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

MMsINC code: MMs03326610

Type: Ionized
Formula: C₂₁H₃₆N₂O+2

SMILES:

O(Cc1ccccc1C)C(C[NH+]1CCCCC1)C[NH+]1CCCCC1

InChI:

InChI=1/C21H34N2O/c1-19-10-4-5-11-20(19)18-24-21(16-22-12-6-2-7-13-22)17-23-14-8-3-9-15-23/h4-5,10-11,21H,2-3,6-9,12-18H2,1H3/p+2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=72.9786 kcal/mol

Physical Properties
Molecular Weight: 332.532 g/mol	logS: -3.2303	SlogP: 1.28422	Reactive groups: 0

Topological Properties
Globularity: 0.203118	Sterimol/B1: 2.00811	Sterimol/B2: 2.99029	Sterimol/B3: 6.79513
Sterimol/B4: 10.3084	Sterimol/L: 14.5178

Surface and Volume Properties
Accessible surface: 648.45	Positive charged surface: 510.222	Negative charged surface: 138.227	Volume: 377.625
Hydrophobic surface: 618.316	Hydrophilic surface: 30.134

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

MMs03326609
PUBCHEM-ZINC05620259