MMsINC Database Search


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MMsINC code: MMs00245393

Type: Neutral
Formula: C₂₁H₂₀FN₃O₂

SMILES:

Fc1cc(ccc1)C(=O)N(CC=1NC(=O)c2c(N=1)cccc2)C1CCCC1

InChI:

InChI=1/C21H20FN3O2/c22-15-7-5-6-14(12-15)21(27)25(16-8-1-2-9-16)13-19-23-18-11-4-3-10-17(18)20(26)24-19/h3-7,10-12,16H,1-2,8-9,13H2,(H,23,24,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=120.649 kcal/mol

Physical Properties
Molecular Weight: 365.408 g/mol	logS: -5.27683	SlogP: 3.6841	Reactive groups: 0

Topological Properties
Globularity: 0.144695	Sterimol/B1: 2.73203	Sterimol/B2: 4.77936	Sterimol/B3: 5.48544
Sterimol/B4: 6.55091	Sterimol/L: 15.1228

Surface and Volume Properties
Accessible surface: 573.93	Positive charged surface: 338.032	Negative charged surface: 235.897	Volume: 338.125
Hydrophobic surface: 490.095	Hydrophilic surface: 83.835

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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: no related molecules available.