MMsINC Database Search


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MMsINC code: MMs03425232

Type: Neutral
Formula: C₁₉H₂₁FN₂O₂

SMILES:

Fc1ccc(cc1)\C=N\NC(=O)CCCc1ccc(OCC)cc1

InChI:

InChI=1/C19H21FN2O2/c1-2-24-18-12-8-15(9-13-18)4-3-5-19(23)22-21-14-16-6-10-17(20)11-7-16/h6-14H,2-5H2,1H3,(H,22,23)/b21-14+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=79.5318 kcal/mol

Physical Properties
Molecular Weight: 328.387 g/mol	logS: -4.66933	SlogP: 3.69737	Reactive groups: 0

Topological Properties
Globularity: 0.0232965	Sterimol/B1: 2.95341	Sterimol/B2: 3.34135	Sterimol/B3: 4.14914
Sterimol/B4: 6.26294	Sterimol/L: 22.114

Surface and Volume Properties
Accessible surface: 651.41	Positive charged surface: 406.25	Negative charged surface: 245.16	Volume: 328.875
Hydrophobic surface: 540.244	Hydrophilic surface: 111.166

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.