MMsINC Database Search


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MMsINC code: MMs02300923

Type: Neutral
Formula: C₂₀H₁₈NO₂+

SMILES:

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

InChI:

InChI=1/C20H18NO2/c22-20(18-12-6-2-7-13-18)23-19(17-10-4-1-5-11-17)16-21-14-8-3-9-15-21/h1-15,19H,16H2/q+1/t19-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=86.2549 kcal/mol

Physical Properties
Molecular Weight: 304.369 g/mol	logS: -3.94033	SlogP: 3.9343	Reactive groups: 0

Topological Properties
Globularity: 0.191968	Sterimol/B1: 2.24538	Sterimol/B2: 3.27325	Sterimol/B3: 4.30271
Sterimol/B4: 9.6053	Sterimol/L: 13.607

Surface and Volume Properties
Accessible surface: 568.388	Positive charged surface: 331.588	Negative charged surface: 236.8	Volume: 309.375
Hydrophobic surface: 516.167	Hydrophilic surface: 52.221

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.