MMsINC Database Search


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MMsINC code: MMs00117156

Type: Neutral
Formula: C₁₉H₂₂FN₂O₂+

SMILES:

Fc1ccc(OCC(O)Cn2c3c([n+](C)c2CC)cccc3)cc1

InChI:

InChI=1/C19H22FN2O2/c1-3-19-21(2)17-6-4-5-7-18(17)22(19)12-15(23)13-24-16-10-8-14(20)9-11-16/h4-11,15,23H,3,12-13H2,1-2H3/q+1/t15-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=77.6678 kcal/mol

Physical Properties
Molecular Weight: 329.395 g/mol	logS: -3.69943	SlogP: 3.23277	Reactive groups: 0

Topological Properties
Globularity: 0.0708301	Sterimol/B1: 2.53476	Sterimol/B2: 2.53647	Sterimol/B3: 5.00843
Sterimol/B4: 9.15662	Sterimol/L: 16.8967

Surface and Volume Properties
Accessible surface: 588.255	Positive charged surface: 366.18	Negative charged surface: 222.075	Volume: 320.5
Hydrophobic surface: 490.411	Hydrophilic surface: 97.844

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 2
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.