MMsINC Database Search


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MMsINC code: MMs00904306

Type: Neutral
Formula: C₂₂H₁₈FN₃O

SMILES:

Fc1ccc(cc1)CNC(=O)c1cc2ncn(c2cc1)-c1cc(ccc1)C

InChI:

InChI=1/C22H18FN3O/c1-15-3-2-4-19(11-15)26-14-25-20-12-17(7-10-21(20)26)22(27)24-13-16-5-8-18(23)9-6-16/h2-12,14H,13H2,1H3,(H,24,27)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=81.0485 kcal/mol

Physical Properties
Molecular Weight: 359.404 g/mol	logS: -6.20538	SlogP: 4.66942	Reactive groups: 0

Topological Properties
Globularity: 0.0481277	Sterimol/B1: 2.48779	Sterimol/B2: 3.80021	Sterimol/B3: 4.91762
Sterimol/B4: 6.48056	Sterimol/L: 18.5031

Surface and Volume Properties
Accessible surface: 641.571	Positive charged surface: 353.499	Negative charged surface: 288.072	Volume: 343.5
Hydrophobic surface: 566.295	Hydrophilic surface: 75.276

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.