MMsINC Database Search


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MMsINC code: MMs02651307

Type: Ionized
Formula: C₂₀H₂₇N₂O₃+

SMILES:

O(CC)c1ccccc1N1CC[NH+](CC1)Cc1cc(O)c(OC)cc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=112.311 kcal/mol

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

Topological Properties
Globularity: 0.0658533	Sterimol/B1: 2.53667	Sterimol/B2: 3.31324	Sterimol/B3: 4.06443
Sterimol/B4: 8.21115	Sterimol/L: 18.4833

Surface and Volume Properties
Accessible surface: 619.87	Positive charged surface: 474.606	Negative charged surface: 145.263	Volume: 355.125
Hydrophobic surface: 526.26	Hydrophilic surface: 93.61

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:

MMs02651306
PUBCHEM-ZINC00294392