MMsINC Database Search


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MMsINC code: MMs01158182

Type: Neutral
Formula: C₂₂H₂₀FN₃O₂

SMILES:

Fc1ccccc1C(=O)N1CC2=C(N=C(NC2=O)Cc2ccccc2C)CC1

InChI:

InChI=1/C22H20FN3O2/c1-14-6-2-3-7-15(14)12-20-24-19-10-11-26(13-17(19)21(27)25-20)22(28)16-8-4-5-9-18(16)23/h2-9H,10-13H2,1H3,(H,24,25,27)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=74.5031 kcal/mol

Physical Properties
Molecular Weight: 377.419 g/mol	logS: -5.4385	SlogP: 3.00509	Reactive groups: 0

Topological Properties
Globularity: 0.12251	Sterimol/B1: 2.39638	Sterimol/B2: 3.91266	Sterimol/B3: 5.3993
Sterimol/B4: 6.2107	Sterimol/L: 16.6916

Surface and Volume Properties
Accessible surface: 615.165	Positive charged surface: 372.934	Negative charged surface: 242.232	Volume: 353.875
Hydrophobic surface: 515.093	Hydrophilic surface: 100.072

Pharmacophoric Properties
Hydrogen bond donors: 1	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.