MMsINC Database Search


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MMsINC code: MMs02303602

Type: Neutral
Formula: C₁₈H₁₆NO₂+

SMILES:

Oc1c2[n+](cccc2ccc1)CC(=O)c1ccc(cc1)C

InChI:

InChI=1/C18H15NO2/c1-13-7-9-14(10-8-13)17(21)12-19-11-3-5-15-4-2-6-16(20)18(15)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)=106.728 kcal/mol

Physical Properties
Molecular Weight: 278.331 g/mol	logS: -4.05426	SlogP: 3.29062	Reactive groups: 0

Topological Properties
Globularity: 0.0670981	Sterimol/B1: 3.36313	Sterimol/B2: 3.89892	Sterimol/B3: 4.60323
Sterimol/B4: 5.13577	Sterimol/L: 15.2726

Surface and Volume Properties
Accessible surface: 510.472	Positive charged surface: 297.054	Negative charged surface: 208.012	Volume: 275
Hydrophobic surface: 447.784	Hydrophilic surface: 62.688

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.