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MMsINC code: MMs01425393

Type: Neutral
Formula: C₂₃H₂₅N₂O₃+

SMILES:

O(c1ccccc1NC(=O)C[NH+](Cc1ccccc1OC)C)c1ccccc1

InChI:

InChI=1/C23H24N2O3/c1-25(16-18-10-6-8-14-21(18)27-2)17-23(26)24-20-13-7-9-15-22(20)28-19-11-4-3-5-12-19/h3-15H,16-17H2,1-2H3,(H,24,26)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=93.138 kcal/mol

Physical Properties
Molecular Weight: 377.464 g/mol	logS: -5.06146	SlogP: 3.4073	Reactive groups: 0

Topological Properties
Globularity: 0.0572216	Sterimol/B1: 2.82968	Sterimol/B2: 5.07305	Sterimol/B3: 5.63281
Sterimol/B4: 6.50915	Sterimol/L: 17.0928

Surface and Volume Properties
Accessible surface: 695.263	Positive charged surface: 462.361	Negative charged surface: 232.902	Volume: 387.125
Hydrophobic surface: 636.491	Hydrophilic surface: 58.772

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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Ions/Tautomers related molecules

MMs01425394
ENAMINE-ZINC03410490