MMsINC Database Search


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MMsINC code: MMs03551486

Type: Neutral
Formula: C₂₃H₂₁FN₅O₂+

SMILES:

Fc1ccc(cc1)CN1C(=O)c2[n+]3cc(n(c3[nH]c2N(C)C1=O)Cc1ccccc1)C

InChI:

InChI=1/C23H20FN5O2/c1-15-12-28-19-20(25-22(28)27(15)13-16-6-4-3-5-7-16)26(2)23(31)29(21(19)30)14-17-8-10-18(24)11-9-17/h3-12H,13-14H2,1-2H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=58.8271 kcal/mol

Physical Properties
Molecular Weight: 418.452 g/mol	logS: -5.495	SlogP: 3.79572	Reactive groups: 0

Topological Properties
Globularity: 0.177063	Sterimol/B1: 2.09344	Sterimol/B2: 2.33891	Sterimol/B3: 6.79975
Sterimol/B4: 8.24853	Sterimol/L: 15.778

Surface and Volume Properties
Accessible surface: 660.037	Positive charged surface: 431.238	Negative charged surface: 228.799	Volume: 386.125
Hydrophobic surface: 542.67	Hydrophilic surface: 117.367

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 4
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.