MMsINC Database Search


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MMsINC code: MMs01468940

Type: Neutral
Formula: C₁₉H₂₂F₂N₂O₂

SMILES:

Fc1cc(F)ccc1NCC(=O)Nc1cc(ccc1OC)C(C)(C)C

InChI:

InChI=1/C19H22F2N2O2/c1-19(2,3)12-5-8-17(25-4)16(9-12)23-18(24)11-22-15-7-6-13(20)10-14(15)21/h5-10,22H,11H2,1-4H3,(H,23,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=122.876 kcal/mol

Physical Properties
Molecular Weight: 348.393 g/mol	logS: -5.83769	SlogP: 4.3215	Reactive groups: 0

Topological Properties
Globularity: 0.0360919	Sterimol/B1: 3.29626	Sterimol/B2: 3.42305	Sterimol/B3: 3.78995
Sterimol/B4: 8.83889	Sterimol/L: 17.2874

Surface and Volume Properties
Accessible surface: 614.168	Positive charged surface: 393.552	Negative charged surface: 220.616	Volume: 331.125
Hydrophobic surface: 502.375	Hydrophilic surface: 111.793

Pharmacophoric Properties
Hydrogen bond donors: 2	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.