MMsINC Database Search


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MMsINC code: MMs00245091

Type: Neutral
Formula: C₁₉H₂₀FN₃O₂

SMILES:

Fc1ccccc1C(=O)Nc1ccc(nc1)NC(=O)C1CCCCC1

InChI:

InChI=1/C19H20FN3O2/c20-16-9-5-4-8-15(16)19(25)22-14-10-11-17(21-12-14)23-18(24)13-6-2-1-3-7-13/h4-5,8-13H,1-3,6-7H2,(H,22,25)(H,21,23,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=77.6419 kcal/mol

Physical Properties
Molecular Weight: 341.386 g/mol	logS: -4.75958	SlogP: 3.9918	Reactive groups: 0

Topological Properties
Globularity: 0.0200893	Sterimol/B1: 2.41631	Sterimol/B2: 2.65569	Sterimol/B3: 3.75989
Sterimol/B4: 5.4924	Sterimol/L: 20.6244

Surface and Volume Properties
Accessible surface: 598.589	Positive charged surface: 395.361	Negative charged surface: 203.228	Volume: 321
Hydrophobic surface: 514.582	Hydrophilic surface: 84.007

Pharmacophoric Properties
Hydrogen bond donors: 2	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.