MMsINC Database Search


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MMsINC code: MMs03445769

Type: Neutral
Formula: C₂₃H₂₃N₂O+

SMILES:

O(c1cc(ccc1)C[n+]1c2c([nH]c1CCC)cccc2)c1ccccc1

InChI:

InChI=1/C23H22N2O/c1-2-9-23-24-21-14-6-7-15-22(21)25(23)17-18-10-8-13-20(16-18)26-19-11-4-3-5-12-19/h3-8,10-16H,2,9,17H2,1H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=82.4534 kcal/mol

Physical Properties
Molecular Weight: 343.45 g/mol	logS: -5.93409	SlogP: 5.51487	Reactive groups: 0

Topological Properties
Globularity: 0.0749294	Sterimol/B1: 2.06568	Sterimol/B2: 3.60349	Sterimol/B3: 3.85223
Sterimol/B4: 10.2726	Sterimol/L: 16.8445

Surface and Volume Properties
Accessible surface: 629.059	Positive charged surface: 393.029	Negative charged surface: 236.03	Volume: 355.5
Hydrophobic surface: 557.93	Hydrophilic surface: 71.129

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 0	Acid groups: 0	Basic groups: 2
Chiral centers: 0

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.