MMsINC Database Search


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MMsINC code: MMs00058017

Type: Neutral
Formula: C₂₂H₂₀NO₂+

SMILES:

O(C)c1ccc(cc1)C(=O)\C=C\[n+]1cc(ccc1)Cc1ccccc1

InChI:

InChI=1/C22H20NO2/c1-25-21-11-9-20(10-12-21)22(24)13-15-23-14-5-8-19(17-23)16-18-6-3-2-4-7-18/h2-15,17H,16H2,1H3/q+1/b15-13+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=119.743 kcal/mol

Physical Properties
Molecular Weight: 330.407 g/mol	logS: -4.22149	SlogP: 3.92707	Reactive groups: 1

Topological Properties
Globularity: 0.0425914	Sterimol/B1: 3.47103	Sterimol/B2: 3.53036	Sterimol/B3: 4.54318
Sterimol/B4: 5.9232	Sterimol/L: 19.3839

Surface and Volume Properties
Accessible surface: 625.718	Positive charged surface: 397.529	Negative charged surface: 228.188	Volume: 338.75
Hydrophobic surface: 538.488	Hydrophilic surface: 87.23

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: no related molecules available.