MMsINC Database Search


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MMsINC code: MMs00117154

Type: Neutral
Formula: C₁₈H₂₀FN₂O₂+

SMILES:

Fc1ccc(OCC(O)Cn2c3c([n+](C)c2C)cccc3)cc1

InChI:

InChI=1/C18H20FN2O2/c1-13-20(2)17-5-3-4-6-18(17)21(13)11-15(22)12-23-16-9-7-14(19)8-10-16/h3-10,15,22H,11-12H2,1-2H3/q+1/t15-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=80.544 kcal/mol

Physical Properties
Molecular Weight: 315.368 g/mol	logS: -3.49766	SlogP: 2.97882	Reactive groups: 0

Topological Properties
Globularity: 0.0598391	Sterimol/B1: 2.06987	Sterimol/B2: 3.21522	Sterimol/B3: 4.41261
Sterimol/B4: 8.45636	Sterimol/L: 16.9713

Surface and Volume Properties
Accessible surface: 568.372	Positive charged surface: 357.236	Negative charged surface: 211.136	Volume: 307.625
Hydrophobic surface: 487.887	Hydrophilic surface: 80.485

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.