MMsINC Database Search


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MMsINC code: MMs03236632

Type: Neutral
Formula: C₂₅H₂₈NO₂+

SMILES:

O(C(=O)C([n+]1ccccc1)(Cc1ccccc1)Cc1ccccc1)CCCC

InChI:

InChI=1/C25H28NO2/c1-2-3-19-28-24(27)25(26-17-11-6-12-18-26,20-22-13-7-4-8-14-22)21-23-15-9-5-10-16-23/h4-18H,2-3,19-21H2,1H3/q+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=137.62 kcal/mol

Physical Properties
Molecular Weight: 374.504 g/mol	logS: -5.10747	SlogP: 4.80954	Reactive groups: 0

Topological Properties
Globularity: 0.356809	Sterimol/B1: 2.77841	Sterimol/B2: 5.74983	Sterimol/B3: 5.85889
Sterimol/B4: 9.81078	Sterimol/L: 14.3807

Surface and Volume Properties
Accessible surface: 642.314	Positive charged surface: 416.868	Negative charged surface: 225.446	Volume: 388.875
Hydrophobic surface: 603.392	Hydrophilic surface: 38.922

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	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: no related molecules available.