MMsINC Database Search


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MMsINC code: MMs00245093

Type: Neutral
Formula: C₁₉H₂₀FN₃O₂

SMILES:

Fc1cc(ccc1)C(=O)Nc1ccc(nc1)NC(=O)C1CCCCC1

InChI:

InChI=1/C19H20FN3O2/c20-15-8-4-7-14(11-15)19(25)22-16-9-10-17(21-12-16)23-18(24)13-5-2-1-3-6-13/h4,7-13H,1-3,5-6H2,(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)=74.1618 kcal/mol

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

Topological Properties
Globularity: 0.0200092	Sterimol/B1: 2.61062	Sterimol/B2: 3.425	Sterimol/B3: 3.80316
Sterimol/B4: 4.70818	Sterimol/L: 20.6278

Surface and Volume Properties
Accessible surface: 598.821	Positive charged surface: 385.962	Negative charged surface: 212.86	Volume: 319
Hydrophobic surface: 514.52	Hydrophilic surface: 84.301

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.