MMsINC Database Search


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MMsINC code: MMs00123383

Type: Neutral
Formula: C₁₉H₁₇FN₂O₂

SMILES:

Fc1ccc(cc1)CCNC(=O)c1c(noc1C)-c1ccccc1

InChI:

InChI=1/C19H17FN2O2/c1-13-17(18(22-24-13)15-5-3-2-4-6-15)19(23)21-12-11-14-7-9-16(20)10-8-14/h2-10H,11-12H2,1H3,(H,21,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=70.4059 kcal/mol

Physical Properties
Molecular Weight: 324.355 g/mol	logS: -5.01028	SlogP: 3.76159	Reactive groups: 0

Topological Properties
Globularity: 0.032862	Sterimol/B1: 2.28263	Sterimol/B2: 3.17618	Sterimol/B3: 3.48596
Sterimol/B4: 10.2132	Sterimol/L: 16.0597

Surface and Volume Properties
Accessible surface: 583.32	Positive charged surface: 293.932	Negative charged surface: 289.388	Volume: 308.375
Hydrophobic surface: 518.665	Hydrophilic surface: 64.655

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.