MMsINC Database Search


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MMsINC code: MMs00897408

Type: Neutral
Formula: C₁₉H₁₈FN₃O₃

SMILES:

Fc1ccc(cc1)CNC(=O)CCCN1C(=O)c2c(NC1=O)cccc2

InChI:

InChI=1/C19H18FN3O3/c20-14-9-7-13(8-10-14)12-21-17(24)6-3-11-23-18(25)15-4-1-2-5-16(15)22-19(23)26/h1-2,4-5,7-10H,3,6,11-12H2,(H,21,24)(H,22,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=19.3893 kcal/mol

Physical Properties
Molecular Weight: 355.369 g/mol	logS: -4.15105	SlogP: 3.1764	Reactive groups: 0

Topological Properties
Globularity: 0.0298269	Sterimol/B1: 2.52983	Sterimol/B2: 2.9898	Sterimol/B3: 3.9916
Sterimol/B4: 6.11143	Sterimol/L: 20.8821

Surface and Volume Properties
Accessible surface: 620.089	Positive charged surface: 360.624	Negative charged surface: 259.464	Volume: 322.625
Hydrophobic surface: 477.809	Hydrophilic surface: 142.28

Pharmacophoric Properties
Hydrogen bond donors: 2	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.