MMsINC Database Search


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MMsINC code: MMs03947085

Type: Neutral
Formula: C₂₂H₁₉FN₅O₂+

SMILES:

Fc1ccc(cc1)-c1n(c2[n+](c3c([nH]2)N(C)C(=O)N(C)C3=O)c1)Cc1ccc
cc1

InChI:

InChI=1/C22H18FN5O2/c1-25-19-18(20(29)26(2)22(25)30)28-13-17(15-8-10-16(23)11-9-15)27(21(28)24-19)12-14-6-4-3-5-7-14/h3-11,13H,12H2,1-2H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=78.1665 kcal/mol

Physical Properties
Molecular Weight: 404.425 g/mol	logS: -5.80889	SlogP: 3.3175	Reactive groups: 0

Topological Properties
Globularity: 0.0968668	Sterimol/B1: 2.71384	Sterimol/B2: 4.35507	Sterimol/B3: 4.97202
Sterimol/B4: 7.33638	Sterimol/L: 15.8367

Surface and Volume Properties
Accessible surface: 633.215	Positive charged surface: 417.696	Negative charged surface: 215.52	Volume: 367.375
Hydrophobic surface: 503.23	Hydrophilic surface: 129.985

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.