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MMsINC code: MMs02846488

Type: Ionized
Formula: C₂₀H₂₆NO₂+

SMILES:

O(C(Cc1ccccc1)(C(C[NH3+])C)c1ccccc1)C(=O)CC

InChI:

InChI=1/C20H25NO2/c1-3-19(22)23-20(16(2)15-21,18-12-8-5-9-13-18)14-17-10-6-4-7-11-17/h4-13,16H,3,14-15,21H2,1-2H3/p+1/t16-,20-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=64.0753 kcal/mol

Physical Properties
Molecular Weight: 312.433 g/mol	logS: -3.87562	SlogP: 3.26727	Reactive groups: 1

Topological Properties
Globularity: 0.277656	Sterimol/B1: 2.31834	Sterimol/B2: 4.4444	Sterimol/B3: 4.5039
Sterimol/B4: 10.161	Sterimol/L: 14.0905

Surface and Volume Properties
Accessible surface: 568.328	Positive charged surface: 376.739	Negative charged surface: 191.589	Volume: 338.375
Hydrophobic surface: 453.645	Hydrophilic surface: 114.683

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

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

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Parent related molecule:

MMs02846487
PUBCHEM-ZINC02006356