MMsINC Database Search


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MMsINC code: MMs02003990

Type: Neutral
Formula: C₂₀H₂₂FN₂O₂+

SMILES:

Fc1ccc(cc1)C1(O)N2C(=[N+](C1)c1ccccc1OC)CCCC2

InChI:

InChI=1/C20H22FN2O2/c1-25-18-7-3-2-6-17(18)22-14-20(24,15-9-11-16(21)12-10-15)23-13-5-4-8-19(22)23/h2-3,6-7,9-12,24H,4-5,8,13-14H2,1H3/q+1/t20-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=106.57 kcal/mol

Physical Properties
Molecular Weight: 341.406 g/mol	logS: -3.99519	SlogP: 3.5331	Reactive groups: 0

Topological Properties
Globularity: 0.255583	Sterimol/B1: 2.6267	Sterimol/B2: 5.10093	Sterimol/B3: 5.25788
Sterimol/B4: 5.94264	Sterimol/L: 13.8593

Surface and Volume Properties
Accessible surface: 575.653	Positive charged surface: 389.605	Negative charged surface: 186.048	Volume: 328.25
Hydrophobic surface: 529.532	Hydrophilic surface: 46.121

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	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.