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MMsINC code: MMs03021446

Type: Ionized
Formula: C₂₅H₃₈NO₂+

SMILES:

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

InChI:

InChI=1/C25H37NO2/c1-5-26(6-2)19-24(20-28-18-17-21(3)4)25(27,22-13-9-7-10-14-22)23-15-11-8-12-16-23/h7-16,21,24,27H,5-6,17-20H2,1-4H3/p+1/t24-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=61.4062 kcal/mol

Physical Properties
Molecular Weight: 384.584 g/mol	logS: -5.23011	SlogP: 3.8376	Reactive groups: 0

Topological Properties
Globularity: 0.144336	Sterimol/B1: 2.40634	Sterimol/B2: 3.35511	Sterimol/B3: 6.17733
Sterimol/B4: 9.33286	Sterimol/L: 16.5833

Surface and Volume Properties
Accessible surface: 699.249	Positive charged surface: 489.826	Negative charged surface: 209.423	Volume: 434.125
Hydrophobic surface: 592.216	Hydrophilic surface: 107.033

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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:

MMs03021445
PUBCHEM-ZINC03609582