MMsINC Database Search


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MMsINC code: MMs00871857

Type: Neutral
Formula: C₂₁H₂₂FN₃

SMILES:

Fc1ccccc1-c1nc(N2CC(CC(C2)C)C)c2c(n1)cccc2

InChI:

InChI=1/C21H22FN3/c1-14-11-15(2)13-25(12-14)21-17-8-4-6-10-19(17)23-20(24-21)16-7-3-5-9-18(16)22/h3-10,14-15H,11-13H2,1-2H3/t14-,15-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=101.569 kcal/mol

Physical Properties
Molecular Weight: 335.426 g/mol	logS: -6.51142	SlogP: 4.9182	Reactive groups: 0

Topological Properties
Globularity: 0.120381	Sterimol/B1: 2.43064	Sterimol/B2: 3.35639	Sterimol/B3: 6.07598
Sterimol/B4: 9.38227	Sterimol/L: 14.6635

Surface and Volume Properties
Accessible surface: 580.873	Positive charged surface: 369.568	Negative charged surface: 202.35	Volume: 333.25
Hydrophobic surface: 509.348	Hydrophilic surface: 71.525

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

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.