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MMsINC code: MMs02933066

Type: Ionized
Formula: C₂₅H₂₉N₂O₂+

SMILES:

O(CC(O)C[NH+]1CCN(CC1)c1ccccc1)c1ccc(cc1)-c1ccccc1

InChI:

InChI=1/C25H28N2O2/c28-24(19-26-15-17-27(18-16-26)23-9-5-2-6-10-23)20-29-25-13-11-22(12-14-25)21-7-3-1-4-8-21/h1-14,24,28H,15-20H2/p+1/t24-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=134.521 kcal/mol

Physical Properties
Molecular Weight: 389.519 g/mol	logS: -5.40319	SlogP: 2.4984	Reactive groups: 0

Topological Properties
Globularity: 0.0300122	Sterimol/B1: 3.23931	Sterimol/B2: 3.52957	Sterimol/B3: 4.11571
Sterimol/B4: 4.22451	Sterimol/L: 25.1487

Surface and Volume Properties
Accessible surface: 730.813	Positive charged surface: 489.781	Negative charged surface: 236.183	Volume: 404.5
Hydrophobic surface: 668.013	Hydrophilic surface: 62.8

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:

MMs02933065
PUBCHEM-ZINC02828399