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MMsINC code: MMs01676884

Type: Neutral
Formula: C₂₄H₂₇N₂O₃+

SMILES:

O(C)c1ccccc1C[NH+](CC(=O)Nc1ccc(OCc2ccccc2)cc1)C

InChI:

InChI=1/C24H26N2O3/c1-26(16-20-10-6-7-11-23(20)28-2)17-24(27)25-21-12-14-22(15-13-21)29-18-19-8-4-3-5-9-19/h3-15H,16-18H2,1-2H3,(H,25,27)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=92.1841 kcal/mol

Physical Properties
Molecular Weight: 391.491 g/mol	logS: -5.09703	SlogP: 3.4604	Reactive groups: 0

Topological Properties
Globularity: 0.0347125	Sterimol/B1: 3.30395	Sterimol/B2: 3.70442	Sterimol/B3: 4.72079
Sterimol/B4: 6.11757	Sterimol/L: 23.0007

Surface and Volume Properties
Accessible surface: 737.496	Positive charged surface: 495.546	Negative charged surface: 241.949	Volume: 404.875
Hydrophobic surface: 661.059	Hydrophilic surface: 76.437

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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

MMs01676885
ENAMINE-ZINC06581239