MMsINC Database Search


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MMsINC code: MMs00844340

Type: Neutral
Formula: C₁₉H₁₉FN₂O₃

SMILES:

Fc1cc(NC(=O)C2N(CCC2)C(OCc2ccccc2)=O)ccc1

InChI:

InChI=1/C19H19FN2O3/c20-15-8-4-9-16(12-15)21-18(23)17-10-5-11-22(17)19(24)25-13-14-6-2-1-3-7-14/h1-4,6-9,12,17H,5,10-11,13H2,(H,21,23)/t17-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=67.0721 kcal/mol

Physical Properties
Molecular Weight: 342.37 g/mol	logS: -4.34563	SlogP: 3.8318	Reactive groups: 0

Topological Properties
Globularity: 0.0781448	Sterimol/B1: 3.33207	Sterimol/B2: 3.63314	Sterimol/B3: 4.07357
Sterimol/B4: 7.04793	Sterimol/L: 17.589

Surface and Volume Properties
Accessible surface: 621.812	Positive charged surface: 371.518	Negative charged surface: 250.295	Volume: 319.625
Hydrophobic surface: 560.69	Hydrophilic surface: 61.122

Pharmacophoric Properties
Hydrogen bond donors: 1	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.