MMsINC Database Search


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MMsINC code: MMs00481075

Type: Neutral
Formula: C₂₂H₁₇FN₂O₂

SMILES:

Fc1cc(NC(=O)C(N2Cc3c(cccc3)C2=O)c2ccccc2)ccc1

InChI:

InChI=1/C22H17FN2O2/c23-17-10-6-11-18(13-17)24-21(26)20(15-7-2-1-3-8-15)25-14-16-9-4-5-12-19(16)22(25)27/h1-13,20H,14H2,(H,24,26)/t20-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=114.324 kcal/mol

Physical Properties
Molecular Weight: 360.388 g/mol	logS: -5.60673	SlogP: 4.5234	Reactive groups: 0

Topological Properties
Globularity: 0.0862469	Sterimol/B1: 2.41326	Sterimol/B2: 3.18879	Sterimol/B3: 4.69672
Sterimol/B4: 10.1246	Sterimol/L: 16.3415

Surface and Volume Properties
Accessible surface: 607.058	Positive charged surface: 328.002	Negative charged surface: 279.056	Volume: 337.125
Hydrophobic surface: 552.398	Hydrophilic surface: 54.66

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.