MMsINC Database Search


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MMsINC code: MMs00463763

Type: Neutral
Formula: C₁₉H₁₇FN₂O₂

SMILES:

Fc1ccc(cc1)CN1CC(=O)N2C(Cc3c(C2)cccc3)C1=O

InChI:

InChI=1/C19H17FN2O2/c20-16-7-5-13(6-8-16)10-21-12-18(23)22-11-15-4-2-1-3-14(15)9-17(22)19(21)24/h1-8,17H,9-12H2/t17-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=107.229 kcal/mol

Physical Properties
Molecular Weight: 324.355 g/mol	logS: -3.88719	SlogP: 2.65417	Reactive groups: 0

Topological Properties
Globularity: 0.0846945	Sterimol/B1: 2.91373	Sterimol/B2: 3.79916	Sterimol/B3: 3.96083
Sterimol/B4: 5.74093	Sterimol/L: 16.3809

Surface and Volume Properties
Accessible surface: 538.482	Positive charged surface: 312.713	Negative charged surface: 225.769	Volume: 298.5
Hydrophobic surface: 462.531	Hydrophilic surface: 75.951

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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.