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MMsINC code: MMs00405828

Type: Neutral
Formula: C₂₀H₂₁FN₄O

SMILES:

Fc1ccccc1C(=O)Nc1cc2nc([nH]c2cc1)CN1CCCCC1

InChI:

InChI=1/C20H21FN4O/c21-16-7-3-2-6-15(16)20(26)22-14-8-9-17-18(12-14)24-19(23-17)13-25-10-4-1-5-11-25/h2-3,6-9,12H,1,4-5,10-11,13H2,(H,22,26)(H,23,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=68.9359 kcal/mol

Physical Properties
Molecular Weight: 352.413 g/mol	logS: -4.52697	SlogP: 4.2066	Reactive groups: 0

Topological Properties
Globularity: 0.0491648	Sterimol/B1: 2.4355	Sterimol/B2: 3.67459	Sterimol/B3: 4.8697
Sterimol/B4: 6.11934	Sterimol/L: 19.4816

Surface and Volume Properties
Accessible surface: 615.144	Positive charged surface: 408.913	Negative charged surface: 206.23	Volume: 334
Hydrophobic surface: 534.192	Hydrophilic surface: 80.952

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 4	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

MMs00405829
ASINEX-ZINC04937146