MMsINC Database Search


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

MMsINC code: MMs00685172

Type: Ionized
Formula: C₂₂H₃₂N₂O₂+2

SMILES:

Oc1cc(cc(C)c1C[NH+]1CC[NH+](CC1)Cc1c(cc(cc1O)C)C)C

InChI:

InChI=1/C22H30N2O2/c1-15-9-17(3)19(21(25)11-15)13-23-5-7-24(8-6-23)14-20-18(4)10-16(2)12-22(20)26/h9-12,25-26H,5-8,13-14H2,1-4H3/p+2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=100.59 kcal/mol

Physical Properties
Molecular Weight: 356.51 g/mol	logS: -4.19396	SlogP: 1.34788	Reactive groups: 0

Topological Properties
Globularity: 0.0871947	Sterimol/B1: 2.48573	Sterimol/B2: 3.89128	Sterimol/B3: 4.54647
Sterimol/B4: 7.69118	Sterimol/L: 18.0137

Surface and Volume Properties
Accessible surface: 656.819	Positive charged surface: 475.735	Negative charged surface: 181.084	Volume: 381
Hydrophobic surface: 553.047	Hydrophilic surface: 103.772

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	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:

MMs00685171
CHEMBRIDGE-ZINC01193643