MMsINC Database Search


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MMsINC code: MMs03946240

Type: Neutral
Formula: C₂₂H₁₉FN₅O₂+

SMILES:

Fc1ccc(cc1)-c1n(c2[n+](c3c([nH]2)N(C)C(=O)N(C)C3=O)c1)-c1ccc
(cc1)C

InChI:

InChI=1/C22H18FN5O2/c1-13-4-10-16(11-5-13)28-17(14-6-8-15(23)9-7-14)12-27-18-19(24-21(27)28)25(2)22(30)26(3)20(18)29/h4-12H,1-3H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=102.745 kcal/mol

Physical Properties
Molecular Weight: 404.425 g/mol	logS: -6.33877	SlogP: 3.30042	Reactive groups: 0

Topological Properties
Globularity: 0.0326395	Sterimol/B1: 2.42023	Sterimol/B2: 3.36752	Sterimol/B3: 3.45698
Sterimol/B4: 10.5157	Sterimol/L: 15.9445

Surface and Volume Properties
Accessible surface: 639.105	Positive charged surface: 426.508	Negative charged surface: 212.597	Volume: 368.625
Hydrophobic surface: 509.717	Hydrophilic surface: 129.388

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.