MMsINC Database Search


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MMsINC code: MMs01942748

Type: Neutral
Formula: C₂₃H₂₂FN₃O₂

SMILES:

Fc1ccccc1C1=NC=2N(c3c(cccc3)C(=O)C=2C(=O)N1CCCCC)C

InChI:

InChI=1/C23H22FN3O2/c1-3-4-9-14-27-21(15-10-5-7-12-17(15)24)25-22-19(23(27)29)20(28)16-11-6-8-13-18(16)26(22)2/h5-8,10-13H,3-4,9,14H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=81.3933 kcal/mol

Physical Properties
Molecular Weight: 391.446 g/mol	logS: -6.72276	SlogP: 4.149	Reactive groups: 1

Topological Properties
Globularity: 0.064791	Sterimol/B1: 2.49067	Sterimol/B2: 2.63259	Sterimol/B3: 4.87887
Sterimol/B4: 8.55887	Sterimol/L: 17.5236

Surface and Volume Properties
Accessible surface: 643.669	Positive charged surface: 417.397	Negative charged surface: 226.272	Volume: 370.625
Hydrophobic surface: 543.578	Hydrophilic surface: 100.091

Pharmacophoric Properties
Hydrogen bond donors: 0	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.