MMsINC Database Search


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MMsINC code: MMs03022506

Type: Ionized
Formula: C₁₉H₂₆NO₂+

SMILES:

O(c1ccccc1OC(C[NH+](CC)CC)C)c1ccccc1

InChI:

InChI=1/C19H25NO2/c1-4-20(5-2)15-16(3)21-18-13-9-10-14-19(18)22-17-11-7-6-8-12-17/h6-14,16H,4-5,15H2,1-3H3/p+1/t16-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=72.4721 kcal/mol

Physical Properties
Molecular Weight: 300.422 g/mol	logS: -4.0731	SlogP: 3.1709	Reactive groups: 0

Topological Properties
Globularity: 0.260515	Sterimol/B1: 2.62837	Sterimol/B2: 4.35439	Sterimol/B3: 6.1693
Sterimol/B4: 7.91901	Sterimol/L: 13.3095

Surface and Volume Properties
Accessible surface: 563.336	Positive charged surface: 370.917	Negative charged surface: 192.419	Volume: 330.125
Hydrophobic surface: 489.377	Hydrophilic surface: 73.959

Pharmacophoric Properties
Hydrogen bond donors: 0	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: 0	Oprea's lead like rule: 1

search links for this molecule:

Parent related molecule:

MMs03022505
PUBCHEM-ZINC03613875