MMsINC Database Search


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MMsINC code: MMs01144927

Type: Neutral
Formula: C₁₉H₁₇FN₄O₂

SMILES:

Fc1ccccc1NC(=O)N1CCCC1c1onc(n1)-c1ccccc1

InChI:

InChI=1/C19H17FN4O2/c20-14-9-4-5-10-15(14)21-19(25)24-12-6-11-16(24)18-22-17(23-26-18)13-7-2-1-3-8-13/h1-5,7-10,16H,6,11-12H2,(H,21,25)/t16-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=84.909 kcal/mol

Physical Properties
Molecular Weight: 352.369 g/mol	logS: -5.73631	SlogP: 4.3402	Reactive groups: 0

Topological Properties
Globularity: 0.0724333	Sterimol/B1: 3.40394	Sterimol/B2: 3.72933	Sterimol/B3: 4.73684
Sterimol/B4: 8.06296	Sterimol/L: 16.1387

Surface and Volume Properties
Accessible surface: 611.185	Positive charged surface: 352.567	Negative charged surface: 258.618	Volume: 319.875
Hydrophobic surface: 548.936	Hydrophilic surface: 62.249

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.