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PUBCHEM-ZINC06116494

MMsINC code: MMs03545455

Type: Ionized
Formula: C₂₃H₂₉N₂O₂+

SMILES:

O1CC[NH+](CC1)CCCC(=O)NC1c2c(CC1c1ccccc1)cccc2

InChI:

InChI=1/C23H28N2O2/c26-22(11-6-12-25-13-15-27-16-14-25)24-23-20-10-5-4-9-19(20)17-21(23)18-7-2-1-3-8-18/h1-5,7-10,21,23H,6,11-17H2,(H,24,26)/p+1/t21-,23-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=83.3705 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 365.497 g/mol	logS: -3.66748	SlogP: 1.97457	Reactive groups: 0

Topological Properties
Globularity: 0.0804256	Sterimol/B1: 2.2681	Sterimol/B2: 3.56278	Sterimol/B3: 4.02256
Sterimol/B4: 9.85496	Sterimol/L: 17.7159

Surface and Volume Properties
Accessible surface: 665.413	Positive charged surface: 484.61	Negative charged surface: 180.803	Volume: 381.75
Hydrophobic surface: 596.46	Hydrophilic surface: 68.953

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

MMs03545454
PUBCHEM-ZINC06116494