MMsINC Database Search


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MMsINC code: MMs03005218

Type: Neutral
Formula: C₁₈H₁₉FN₂O₃

SMILES:

Fc1ccc(OCC(=O)N\N=C\c2ccccc2OCCC)cc1

InChI:

InChI=1/C18H19FN2O3/c1-2-11-23-17-6-4-3-5-14(17)12-20-21-18(22)13-24-16-9-7-15(19)8-10-16/h3-10,12H,2,11,13H2,1H3,(H,21,22)/b20-12+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=105.031 kcal/mol

Physical Properties
Molecular Weight: 330.359 g/mol	logS: -4.48931	SlogP: 3.1436	Reactive groups: 0

Topological Properties
Globularity: 0.00708582	Sterimol/B1: 2.18785	Sterimol/B2: 2.377	Sterimol/B3: 2.38126
Sterimol/B4: 9.63673	Sterimol/L: 19.0253

Surface and Volume Properties
Accessible surface: 614.266	Positive charged surface: 385.259	Negative charged surface: 229.006	Volume: 316
Hydrophobic surface: 514.878	Hydrophilic surface: 99.388

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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.