MMsINC Database Search


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MMsINC code: MMs02521006

Type: Ionized
Formula: C₂₀H₂₇N₂O₃+

SMILES:

O(CC)c1ccccc1N1CC[NH+](CC1)Cc1cccc(OC)c1O

InChI:

InChI=1/C20H26N2O3/c1-3-25-18-9-5-4-8-17(18)22-13-11-21(12-14-22)15-16-7-6-10-19(24-2)20(16)23/h4-10,23H,3,11-15H2,1-2H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=103.807 kcal/mol

Physical Properties
Molecular Weight: 343.447 g/mol	logS: -3.16855	SlogP: 1.971	Reactive groups: 0

Topological Properties
Globularity: 0.0647129	Sterimol/B1: 2.25418	Sterimol/B2: 3.2009	Sterimol/B3: 4.14129
Sterimol/B4: 8.88173	Sterimol/L: 16.9571

Surface and Volume Properties
Accessible surface: 623.202	Positive charged surface: 480.202	Negative charged surface: 143	Volume: 352.75
Hydrophobic surface: 549.954	Hydrophilic surface: 73.248

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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:

MMs02521005
NIH-ZINC00277465