MMsINC Database Search


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MMsINC code: MMs02841788

Type: Ionized
Formula: C₂₀H₂₆NO₂+

SMILES:

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

InChI:

InChI=1/C20H25NO2/c1-3-21(4-2)16-15-19(17-11-7-5-8-12-17)23-20(22)18-13-9-6-10-14-18/h5-14,19H,3-4,15-16H2,1-2H3/p+1/t19-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=54.768 kcal/mol

Physical Properties
Molecular Weight: 312.433 g/mol	logS: -4.2642	SlogP: 2.995	Reactive groups: 0

Topological Properties
Globularity: 0.224372	Sterimol/B1: 2.5334	Sterimol/B2: 5.52803	Sterimol/B3: 6.37281
Sterimol/B4: 8.26346	Sterimol/L: 13.617

Surface and Volume Properties
Accessible surface: 624.991	Positive charged surface: 393.871	Negative charged surface: 231.119	Volume: 340.375
Hydrophobic surface: 544.805	Hydrophilic surface: 80.186

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

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Parent related molecule:

MMs02841787
PUBCHEM-ZINC01999317