MMsINC Database Search


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MMsINC code: MMs01674111

Type: Neutral
Formula: C₁₇H₁₅FN₂O₃

SMILES:

Fc1ccccc1OCCNC(=O)COc1ccccc1C#N

InChI:

InChI=1/C17H15FN2O3/c18-14-6-2-4-8-16(14)22-10-9-20-17(21)12-23-15-7-3-1-5-13(15)11-19/h1-8H,9-10,12H2,(H,20,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=83.2861 kcal/mol

Physical Properties
Molecular Weight: 314.316 g/mol	logS: -4.09846	SlogP: 2.27138	Reactive groups: 0

Topological Properties
Globularity: 0.0314792	Sterimol/B1: 2.82489	Sterimol/B2: 2.93006	Sterimol/B3: 3.97858
Sterimol/B4: 6.46873	Sterimol/L: 18.3553

Surface and Volume Properties
Accessible surface: 591.355	Positive charged surface: 338.944	Negative charged surface: 252.411	Volume: 292.25
Hydrophobic surface: 461.017	Hydrophilic surface: 130.338

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.