MMsINC Database Search


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MMsINC code: MMs00853482

Type: Neutral
Formula: C₂₀H₁₆FN₃O₂

SMILES:

Fc1ccc(cc1)CNC(=O)c1n(c2c(c1)c(O)nc1c2cccc1)C

InChI:

InChI=1/C20H16FN3O2/c1-24-17(20(26)22-11-12-6-8-13(21)9-7-12)10-15-18(24)14-4-2-3-5-16(14)23-19(15)25/h2-10H,11H2,1H3,(H,22,26)(H,23,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=89.3361 kcal/mol

Physical Properties
Molecular Weight: 349.365 g/mol	logS: -4.46857	SlogP: 4.1268	Reactive groups: 0

Topological Properties
Globularity: 0.0424513	Sterimol/B1: 3.40564	Sterimol/B2: 3.92151	Sterimol/B3: 4.69445
Sterimol/B4: 5.87473	Sterimol/L: 16.3081

Surface and Volume Properties
Accessible surface: 578.44	Positive charged surface: 314.733	Negative charged surface: 253.508	Volume: 317.375
Hydrophobic surface: 445.204	Hydrophilic surface: 133.236

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.