MMsINC Database Search


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MMsINC code: MMs01216765

Type: Neutral
Formula: C₁₅H₂₁FN₂O₂

SMILES:

Fc1ccccc1C(=O)\N=C(/OC(C)C)\NC(CC)C

InChI:

InChI=1/C15H21FN2O2/c1-5-11(4)17-15(20-10(2)3)18-14(19)12-8-6-7-9-13(12)16/h6-11H,5H2,1-4H3,(H,17,18,19)/t11-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=17.8086 kcal/mol

Physical Properties
Molecular Weight: 280.343 g/mol	logS: -3.8955	SlogP: 3.135	Reactive groups: 0

Topological Properties
Globularity: 0.184498	Sterimol/B1: 2.25389	Sterimol/B2: 2.5223	Sterimol/B3: 5.50449
Sterimol/B4: 8.84218	Sterimol/L: 13.5478

Surface and Volume Properties
Accessible surface: 546.906	Positive charged surface: 338.778	Negative charged surface: 208.127	Volume: 281.125
Hydrophobic surface: 433.518	Hydrophilic surface: 113.388

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.