MMsINC Database Search


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MMsINC code: MMs00367059

Type: Neutral
Formula: C₁₉H₂₀FN₃O₂

SMILES:

Fc1ccc(cc1)CCN1CC(CC1=O)C(=O)NCc1ncccc1

InChI:

InChI=1/C19H20FN3O2/c20-16-6-4-14(5-7-16)8-10-23-13-15(11-18(23)24)19(25)22-12-17-3-1-2-9-21-17/h1-7,9,15H,8,10-13H2,(H,22,25)/t15-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=45.5388 kcal/mol

Physical Properties
Molecular Weight: 341.386 g/mol	logS: -2.40396	SlogP: 2.19447	Reactive groups: 0

Topological Properties
Globularity: 0.0262611	Sterimol/B1: 2.75765	Sterimol/B2: 3.43613	Sterimol/B3: 3.95265
Sterimol/B4: 4.72907	Sterimol/L: 21.0213

Surface and Volume Properties
Accessible surface: 628.601	Positive charged surface: 394.511	Negative charged surface: 234.09	Volume: 326
Hydrophobic surface: 531.387	Hydrophilic surface: 97.214

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.