MMsINC Database Search


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MMsINC code: MMs01628821

Type: Neutral
Formula: C₁₈H₁₉FN₂O₃

SMILES:

Fc1ccccc1CNC(=O)CCN1C(=O)C2C(CC=CC2)C1=O

InChI:

InChI=1/C18H19FN2O3/c19-15-8-4-1-5-12(15)11-20-16(22)9-10-21-17(23)13-6-2-3-7-14(13)18(21)24/h1-5,8,13-14H,6-7,9-11H2,(H,20,22)/t13-,14-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=14.1561 kcal/mol

Physical Properties
Molecular Weight: 330.359 g/mol	logS: -2.2421	SlogP: 2.0496	Reactive groups: 0

Topological Properties
Globularity: 0.0692297	Sterimol/B1: 2.5278	Sterimol/B2: 3.4537	Sterimol/B3: 4.56631
Sterimol/B4: 5.64389	Sterimol/L: 18.0949

Surface and Volume Properties
Accessible surface: 585.504	Positive charged surface: 353.331	Negative charged surface: 232.173	Volume: 305.125
Hydrophobic surface: 435.408	Hydrophilic surface: 150.096

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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.