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MMsINC code: MMs00234138

Type: Neutral
Formula: C₁₉H₂₃FN₆O₃

SMILES:

Fc1ccccc1Cn1c2c(nc1N1CCN(CC1)CCO)N(C)C(=O)NC2=O

InChI:

InChI=1/C19H23FN6O3/c1-23-16-15(17(28)22-19(23)29)26(12-13-4-2-3-5-14(13)20)18(21-16)25-8-6-24(7-9-25)10-11-27/h2-5,27H,6-12H2,1H3,(H,22,28,29)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=79.627 kcal/mol

Physical Properties
Molecular Weight: 402.43 g/mol	logS: -3.23054	SlogP: 0.7508	Reactive groups: 0

Topological Properties
Globularity: 0.12103	Sterimol/B1: 2.26199	Sterimol/B2: 2.67318	Sterimol/B3: 5.00297
Sterimol/B4: 10.7913	Sterimol/L: 15.3166

Surface and Volume Properties
Accessible surface: 625.575	Positive charged surface: 472.209	Negative charged surface: 153.366	Volume: 360.125
Hydrophobic surface: 433.915	Hydrophilic surface: 191.66

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 5	Acid groups: 0	Basic groups: 0
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

MMs00234139
ASINEX-ZINC01262286