MMsINC Database Search


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MMsINC code: MMs01050517

Type: Neutral
Formula: C₁₈H₁₇FN₂O₂

SMILES:

Fc1ccc(cc1)CNC(=O)CN1c2c(CCC1=O)cccc2

InChI:

InChI=1/C18H17FN2O2/c19-15-8-5-13(6-9-15)11-20-17(22)12-21-16-4-2-1-3-14(16)7-10-18(21)23/h1-6,8-9H,7,10-12H2,(H,20,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=60.528 kcal/mol

Physical Properties
Molecular Weight: 312.344 g/mol	logS: -3.78222	SlogP: 2.68767	Reactive groups: 0

Topological Properties
Globularity: 0.0504478	Sterimol/B1: 2.67963	Sterimol/B2: 2.9962	Sterimol/B3: 3.58896
Sterimol/B4: 7.24141	Sterimol/L: 16.4355

Surface and Volume Properties
Accessible surface: 562.468	Positive charged surface: 323.724	Negative charged surface: 238.744	Volume: 293.5
Hydrophobic surface: 479.394	Hydrophilic surface: 83.074

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.