MMsINC Database Search


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MMsINC code: MMs01828933

Type: Neutral
Formula: C₂₂H₂₁FN₄

SMILES:

Fc1cc2c3ncnc(N4CCC(CC4)Cc4ccccc4)c3[nH]c2cc1

InChI:

InChI=1/C22H21FN4/c23-17-6-7-19-18(13-17)20-21(26-19)22(25-14-24-20)27-10-8-16(9-11-27)12-15-4-2-1-3-5-15/h1-7,13-14,16,26H,8-12H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=93.6271 kcal/mol

Physical Properties
Molecular Weight: 360.436 g/mol	logS: -5.6983	SlogP: 4.70927	Reactive groups: 0

Topological Properties
Globularity: 0.052143	Sterimol/B1: 2.64428	Sterimol/B2: 2.80502	Sterimol/B3: 4.62279
Sterimol/B4: 7.98372	Sterimol/L: 17.5517

Surface and Volume Properties
Accessible surface: 612.885	Positive charged surface: 385.609	Negative charged surface: 221.761	Volume: 347
Hydrophobic surface: 525.601	Hydrophilic surface: 87.284

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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: 0

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Ions/Tautomers related molecules: no related molecules available.