MMsINC Database Search


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MMsINC code: MMs01215683

Type: Neutral
Formula: C₁₄H₁₉FN₂O₂

SMILES:

Fc1ccccc1C(=O)\N=C(/OCC)\NCCCC

InChI:

InChI=1/C14H19FN2O2/c1-3-5-10-16-14(19-4-2)17-13(18)11-8-6-7-9-12(11)15/h6-9H,3-5,10H2,1-2H3,(H,16,17,18)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=10.2163 kcal/mol

Physical Properties
Molecular Weight: 266.316 g/mol	logS: -3.7563	SlogP: 2.7481	Reactive groups: 0

Topological Properties
Globularity: 0.0598609	Sterimol/B1: 2.75181	Sterimol/B2: 2.97924	Sterimol/B3: 4.02041
Sterimol/B4: 9.14727	Sterimol/L: 15.3666

Surface and Volume Properties
Accessible surface: 546.176	Positive charged surface: 365.292	Negative charged surface: 180.884	Volume: 265
Hydrophobic surface: 447.498	Hydrophilic surface: 98.678

Pharmacophoric Properties
Hydrogen bond donors: 1	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.