MMsINC Database Search


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MMsINC code: MMs01929658

Type: Neutral
Formula: C₂₂H₂₂FN₃O₂

SMILES:

Fc1ccccc1NC(=O)C1CCC(CC1)CN1C=Nc2c(cccc2)C1=O

InChI:

InChI=1/C22H22FN3O2/c23-18-6-2-4-8-20(18)25-21(27)16-11-9-15(10-12-16)13-26-14-24-19-7-3-1-5-17(19)22(26)28/h1-8,14-16H,9-13H2,(H,25,27)/t15-,16-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=72.0047 kcal/mol

Physical Properties
Molecular Weight: 379.435 g/mol	logS: -5.06188	SlogP: 4.3864	Reactive groups: 0

Topological Properties
Globularity: 0.0777502	Sterimol/B1: 2.73067	Sterimol/B2: 2.98234	Sterimol/B3: 5.33587
Sterimol/B4: 6.64759	Sterimol/L: 19.1604

Surface and Volume Properties
Accessible surface: 632.002	Positive charged surface: 389.65	Negative charged surface: 242.352	Volume: 358.125
Hydrophobic surface: 542.571	Hydrophilic surface: 89.431

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.