MMsINC Database Search


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MMsINC code: MMs03354561

Type: Neutral
Formula: C₂₀H₂₀FN₆O₂+

SMILES:

Fc1ccccc1C[n+]1c2c([nH]c1NCc1ncccc1)N(C)C(=O)N(C)C2=O

InChI:

InChI=1/C20H19FN6O2/c1-25-17-16(18(28)26(2)20(25)29)27(12-13-7-3-4-9-15(13)21)19(24-17)23-11-14-8-5-6-10-22-14/h3-10H,11-12H2,1-2H3,(H,23,24,28)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=13.5612 kcal/mol

Physical Properties
Molecular Weight: 395.418 g/mol	logS: -3.7877	SlogP: 2.6713	Reactive groups: 0

Topological Properties
Globularity: 0.0890905	Sterimol/B1: 2.13172	Sterimol/B2: 2.31778	Sterimol/B3: 5.07708
Sterimol/B4: 10.5102	Sterimol/L: 16.8026

Surface and Volume Properties
Accessible surface: 629.482	Positive charged surface: 455.58	Negative charged surface: 173.902	Volume: 361.125
Hydrophobic surface: 519.002	Hydrophilic surface: 110.48

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	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.