MMsINC Database Search


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MMsINC code: MMs01789175

Type: Neutral
Formula: C₂₀H₁₆FN₃O

SMILES:

Fc1ccc(cc1)CNC(=O)c1nc(c2[nH]c3c(c2c1)cccc3)C

InChI:

InChI=1/C20H16FN3O/c1-12-19-16(15-4-2-3-5-17(15)24-19)10-18(23-12)20(25)22-11-13-6-8-14(21)9-7-13/h2-10,24H,11H2,1H3,(H,22,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=62.211 kcal/mol

Physical Properties
Molecular Weight: 333.366 g/mol	logS: -4.93864	SlogP: 4.36002	Reactive groups: 0

Topological Properties
Globularity: 0.031681	Sterimol/B1: 1.97084	Sterimol/B2: 3.61977	Sterimol/B3: 3.61982
Sterimol/B4: 7.42856	Sterimol/L: 18.8671

Surface and Volume Properties
Accessible surface: 599.011	Positive charged surface: 321.427	Negative charged surface: 265.614	Volume: 317.125
Hydrophobic surface: 519.57	Hydrophilic surface: 79.441

Pharmacophoric Properties
Hydrogen bond donors: 2	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.