MMsINC Database Search


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MMsINC code: MMs02302468

Type: Neutral
Formula: C₁₈H₁₆NO₂+

SMILES:

Oc1ccc(cc1C(=O)C[n+]1cc2c(cccc2)cc1)C

InChI:

InChI=1/C18H15NO2/c1-13-6-7-17(20)16(10-13)18(21)12-19-9-8-14-4-2-3-5-15(14)11-19/h2-11H,12H2,1H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=89.223 kcal/mol

Physical Properties
Molecular Weight: 278.331 g/mol	logS: -4.08546	SlogP: 3.29062	Reactive groups: 0

Topological Properties
Globularity: 0.0856153	Sterimol/B1: 2.15626	Sterimol/B2: 4.14967	Sterimol/B3: 4.26616
Sterimol/B4: 6.58257	Sterimol/L: 16.3756

Surface and Volume Properties
Accessible surface: 526.179	Positive charged surface: 323.45	Negative charged surface: 191.826	Volume: 277
Hydrophobic surface: 434.86	Hydrophilic surface: 91.319

Pharmacophoric Properties
Hydrogen bond donors: 1	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.