MMsINC Database Search


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MMsINC code: MMs03795704

Type: Neutral
Formula: C₂₀H₁₉FN₂O₃

SMILES:

Fc1ccc(cc1)CNC(=O)c1cc2c(cc1)C(=O)N(CCCC)C2=O

InChI:

InChI=1/C20H19FN2O3/c1-2-3-10-23-19(25)16-9-6-14(11-17(16)20(23)26)18(24)22-12-13-4-7-15(21)8-5-13/h4-9,11H,2-3,10,12H2,1H3,(H,22,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=39.8101 kcal/mol

Physical Properties
Molecular Weight: 354.381 g/mol	logS: -5.18794	SlogP: 3.4182	Reactive groups: 0

Topological Properties
Globularity: 0.0402175	Sterimol/B1: 2.40678	Sterimol/B2: 3.44761	Sterimol/B3: 4.81086
Sterimol/B4: 4.81134	Sterimol/L: 20.899

Surface and Volume Properties
Accessible surface: 629.948	Positive charged surface: 365.334	Negative charged surface: 264.614	Volume: 331.375
Hydrophobic surface: 483.676	Hydrophilic surface: 146.272

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.