MMsINC Database Search


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MMsINC code: MMs01214413

Type: Neutral
Formula: C₁₅H₁₉FN₂O₂

SMILES:

Fc1ccccc1C(=O)\N=C(/OCCC)\NCC1CC1

InChI:

InChI=1/C15H19FN2O2/c1-2-9-20-15(17-10-11-7-8-11)18-14(19)12-5-3-4-6-13(12)16/h3-6,11H,2,7-10H2,1H3,(H,17,18,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=22.8057 kcal/mol

Physical Properties
Molecular Weight: 278.327 g/mol	logS: -3.54258	SlogP: 2.7481	Reactive groups: 0

Topological Properties
Globularity: 0.0320123	Sterimol/B1: 2.42907	Sterimol/B2: 2.64593	Sterimol/B3: 3.13696
Sterimol/B4: 10.3789	Sterimol/L: 15.0751

Surface and Volume Properties
Accessible surface: 558.893	Positive charged surface: 368.358	Negative charged surface: 190.535	Volume: 276.75
Hydrophobic surface: 444.85	Hydrophilic surface: 114.043

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.