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MMsINC code: MMs03483537

Type: Neutral
Formula: C₂₁H₂₄FN₄O₂+

SMILES:

Fc1ccc(cc1)C(=O)Nc1cc2[nH]c([n+](c2cc1)C)CCN1CCOCC1

InChI:

InChI=1/C21H23FN4O2/c1-25-19-7-6-17(23-21(27)15-2-4-16(22)5-3-15)14-18(19)24-20(25)8-9-26-10-12-28-13-11-26/h2-7,14H,8-13H2,1H3,(H,23,27)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=99.51 kcal/mol

Physical Properties
Molecular Weight: 383.447 g/mol	logS: -3.99539	SlogP: 2.61767	Reactive groups: 0

Topological Properties
Globularity: 0.0368332	Sterimol/B1: 2.19644	Sterimol/B2: 2.52021	Sterimol/B3: 4.75096
Sterimol/B4: 6.91433	Sterimol/L: 21.3264

Surface and Volume Properties
Accessible surface: 665.355	Positive charged surface: 473.323	Negative charged surface: 192.032	Volume: 365.625
Hydrophobic surface: 551.881	Hydrophilic surface: 113.474

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 2
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

MMs03483538
PUBCHEM-ZINC05999492