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MMsINC code: MMs01971892

Type: Ionized
Formula: C₂₃H₂₆NO₃+

SMILES:

O1c2c(ccc(OCC[NH+]3CCCCC3)c2)C(=O)C(c2ccccc2)=C1C

InChI:

InChI=1/C23H25NO3/c1-17-22(18-8-4-2-5-9-18)23(25)20-11-10-19(16-21(20)27-17)26-15-14-24-12-6-3-7-13-24/h2,4-5,8-11,16H,3,6-7,12-15H2,1H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=79.0154 kcal/mol

Physical Properties
Molecular Weight: 364.465 g/mol	logS: -5.24347	SlogP: 3.1405	Reactive groups: 1

Topological Properties
Globularity: 0.0520274	Sterimol/B1: 2.3142	Sterimol/B2: 2.60245	Sterimol/B3: 5.26749
Sterimol/B4: 7.01395	Sterimol/L: 19.8893

Surface and Volume Properties
Accessible surface: 669.566	Positive charged surface: 472.27	Negative charged surface: 197.296	Volume: 370.25
Hydrophobic surface: 615.386	Hydrophilic surface: 54.18

Pharmacophoric Properties
Hydrogen bond donors: 0	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:

MMs01971891
IBS-ZINC06764483