MMsINC Database Search


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MMsINC code: MMs00986578

Type: Neutral
Formula: C₂₀H₁₉FN₂O₃

SMILES:

Fc1ccc(NC(=O)CCCOC2=CC(=O)N(c3c2cccc3)C)cc1

InChI:

InChI=1/C20H19FN2O3/c1-23-17-6-3-2-5-16(17)18(13-20(23)25)26-12-4-7-19(24)22-15-10-8-14(21)9-11-15/h2-3,5-6,8-11,13H,4,7,12H2,1H3,(H,22,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=81.373 kcal/mol

Physical Properties
Molecular Weight: 354.381 g/mol	logS: -4.57071	SlogP: 3.5785	Reactive groups: 0

Topological Properties
Globularity: 0.0103292	Sterimol/B1: 2.64874	Sterimol/B2: 2.81304	Sterimol/B3: 3.23672
Sterimol/B4: 7.2011	Sterimol/L: 19.7988

Surface and Volume Properties
Accessible surface: 630.901	Positive charged surface: 389.801	Negative charged surface: 241.101	Volume: 329.375
Hydrophobic surface: 543.781	Hydrophilic surface: 87.12

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.