MMsINC Database Search


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MMsINC code: MMs00332864

Type: Neutral
Formula: C₁₉H₁₉FN₂O₂

SMILES:

Fc1ccc(cc1)C1(O)CC2N(C(C1)CC2)C(=O)c1cccnc1

InChI:

InChI=1/C19H19FN2O2/c20-15-5-3-14(4-6-15)19(24)10-16-7-8-17(11-19)22(16)18(23)13-2-1-9-21-12-13/h1-6,9,12,16-17,24H,7-8,10-11H2/t16-,17+,19+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=137.259 kcal/mol

Physical Properties
Molecular Weight: 326.371 g/mol	logS: -3.13198	SlogP: 3.187	Reactive groups: 0

Topological Properties
Globularity: 0.117622	Sterimol/B1: 2.86139	Sterimol/B2: 3.07827	Sterimol/B3: 5.0162
Sterimol/B4: 7.29862	Sterimol/L: 15.0325

Surface and Volume Properties
Accessible surface: 527.396	Positive charged surface: 328.633	Negative charged surface: 198.763	Volume: 302.875
Hydrophobic surface: 459.971	Hydrophilic surface: 67.425

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.