MMsINC Database Search


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MMsINC code: MMs02870595

Type: Neutral
Formula: C₁₉H₂₁FN₂O₂

SMILES:

Fc1ccc(cc1)CC(=O)N\N=C\c1ccc(OCCCC)cc1

InChI:

InChI=1/C19H21FN2O2/c1-2-3-12-24-18-10-6-16(7-11-18)14-21-22-19(23)13-15-4-8-17(20)9-5-15/h4-11,14H,2-3,12-13H2,1H3,(H,22,23)/b21-14+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=84.8795 kcal/mol

Physical Properties
Molecular Weight: 328.387 g/mol	logS: -4.98918	SlogP: 3.69737	Reactive groups: 0

Topological Properties
Globularity: 0.0223577	Sterimol/B1: 3.13283	Sterimol/B2: 3.61952	Sterimol/B3: 3.61974
Sterimol/B4: 7.61536	Sterimol/L: 20.3416

Surface and Volume Properties
Accessible surface: 649.68	Positive charged surface: 413.061	Negative charged surface: 236.62	Volume: 327.25
Hydrophobic surface: 543.519	Hydrophilic surface: 106.161

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.