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MMsINC code: MMs01168481

Type: Neutral
Formula: C₂₅H₂₉N₂O₃+

SMILES:

o1c(ccc1C[NH+](Cc1ccc(OC)cc1)Cc1ccccc1)C(=O)N1CCCC1

InChI:

InChI=1/C25H28N2O3/c1-29-22-11-9-21(10-12-22)18-26(17-20-7-3-2-4-8-20)19-23-13-14-24(30-23)25(28)27-15-5-6-16-27/h2-4,7-14H,5-6,15-19H2,1H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=61.3547 kcal/mol

Physical Properties
Molecular Weight: 405.518 g/mol	logS: -5.31513	SlogP: 4.1087	Reactive groups: 0

Topological Properties
Globularity: 0.124462	Sterimol/B1: 2.27346	Sterimol/B2: 4.24007	Sterimol/B3: 4.78537
Sterimol/B4: 11.2208	Sterimol/L: 18.5918

Surface and Volume Properties
Accessible surface: 718.98	Positive charged surface: 502.268	Negative charged surface: 216.712	Volume: 419.25
Hydrophobic surface: 658.672	Hydrophilic surface: 60.308

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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Ions/Tautomers related molecules

MMs01168482
COMGENEX-ZINC04917969