MMsINC Database Search


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MMsINC code: MMs00260217

Type: Neutral
Formula: C₂₀H₁₈NO+

SMILES:

O=C(C([n+]1ccccc1)C)c1ccc(cc1)-c1ccccc1

InChI:

InChI=1/C20H18NO/c1-16(21-14-6-3-7-15-21)20(22)19-12-10-18(11-13-19)17-8-4-2-5-9-17/h2-16H,1H3/q+1/t16-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=106.26 kcal/mol

Physical Properties
Molecular Weight: 288.37 g/mol	logS: -4.8492	SlogP: 4.1805	Reactive groups: 0

Topological Properties
Globularity: 0.0486891	Sterimol/B1: 2.07164	Sterimol/B2: 2.83536	Sterimol/B3: 5.08801
Sterimol/B4: 5.79216	Sterimol/L: 18.1765

Surface and Volume Properties
Accessible surface: 539.092	Positive charged surface: 298.571	Negative charged surface: 229.154	Volume: 299.625
Hydrophobic surface: 476.577	Hydrophilic surface: 62.515

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 1
Chiral centers: 1

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.