MMsINC Database Search


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MMsINC code: MMs01698038

Type: Neutral
Formula: C₁₈H₂₂FN₃O₃

SMILES:

Fc1ccc(cc1)CNC(=O)CN(C(=O)c1c(noc1C)CC)CC

InChI:

InChI=1/C18H22FN3O3/c1-4-15-17(12(3)25-21-15)18(24)22(5-2)11-16(23)20-10-13-6-8-14(19)9-7-13/h6-9H,4-5,10-11H2,1-3H3,(H,20,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=61.5115 kcal/mol

Physical Properties
Molecular Weight: 347.39 g/mol	logS: -3.46258	SlogP: 2.72939	Reactive groups: 0

Topological Properties
Globularity: 0.0894781	Sterimol/B1: 2.30867	Sterimol/B2: 3.74744	Sterimol/B3: 3.95864
Sterimol/B4: 8.34697	Sterimol/L: 17.4164

Surface and Volume Properties
Accessible surface: 610.628	Positive charged surface: 359.944	Negative charged surface: 250.685	Volume: 329.875
Hydrophobic surface: 480.992	Hydrophilic surface: 129.636

Pharmacophoric Properties
Hydrogen bond donors: 1	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.