MMsINC Database Search


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MMsINC code: MMs00967875

Type: Neutral
Formula: C₁₈H₂₁FN₄O₃

SMILES:

Fc1ccccc1-c1nc(on1)CCC(=O)NCCCN1CCCC1=O

InChI:

InChI=1/C18H21FN4O3/c19-14-6-2-1-5-13(14)18-21-16(26-22-18)9-8-15(24)20-10-4-12-23-11-3-7-17(23)25/h1-2,5-6H,3-4,7-12H2,(H,20,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=42.7007 kcal/mol

Physical Properties
Molecular Weight: 360.389 g/mol	logS: -4.06911	SlogP: 1.93697	Reactive groups: 0

Topological Properties
Globularity: 0.0352189	Sterimol/B1: 2.58373	Sterimol/B2: 2.64283	Sterimol/B3: 4.84622
Sterimol/B4: 6.32188	Sterimol/L: 21.3375

Surface and Volume Properties
Accessible surface: 657.371	Positive charged surface: 429.286	Negative charged surface: 228.085	Volume: 332.625
Hydrophobic surface: 524.683	Hydrophilic surface: 132.688

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