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MMsINC code: MMs00553804

Type: Ionized
Formula: C₂₃H₂₉N₂O₃+

SMILES:

O(C(=O)C1(CC[NH+](CC1)CCC(=O)Nc1ccccc1)c1ccccc1)CC

InChI:

InChI=1/C23H28N2O3/c1-2-28-22(27)23(19-9-5-3-6-10-19)14-17-25(18-15-23)16-13-21(26)24-20-11-7-4-8-12-20/h3-12H,2,13-18H2,1H3,(H,24,26)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=55.7797 kcal/mol

Physical Properties
Molecular Weight: 381.496 g/mol	logS: -4.20864	SlogP: 2.195	Reactive groups: 0

Topological Properties
Globularity: 0.0735993	Sterimol/B1: 2.50349	Sterimol/B2: 3.31928	Sterimol/B3: 4.78284
Sterimol/B4: 9.35547	Sterimol/L: 20.6493

Surface and Volume Properties
Accessible surface: 694.743	Positive charged surface: 453.983	Negative charged surface: 240.76	Volume: 393.125
Hydrophobic surface: 586.838	Hydrophilic surface: 107.905

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

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:

MMs00553803
CHEMBLOCK-ZINC04491360