MMsINC Database Search


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MMsINC code: MMs00865862

Type: Neutral
Formula: C₂₂H₂₁FN₄

SMILES:

Fc1ccc(-n2cc(c3c2ncnc3N(CC)CC)-c2ccccc2)cc1

InChI:

InChI=1/C22H21FN4/c1-3-26(4-2)21-20-19(16-8-6-5-7-9-16)14-27(22(20)25-15-24-21)18-12-10-17(23)11-13-18/h5-15H,3-4H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=131.003 kcal/mol

Physical Properties
Molecular Weight: 360.436 g/mol	logS: -7.14702	SlogP: 5.0728	Reactive groups: 0

Topological Properties
Globularity: 0.133834	Sterimol/B1: 2.36828	Sterimol/B2: 4.54231	Sterimol/B3: 6.07108
Sterimol/B4: 6.89688	Sterimol/L: 15.5932

Surface and Volume Properties
Accessible surface: 592.98	Positive charged surface: 370.29	Negative charged surface: 220.75	Volume: 355.625
Hydrophobic surface: 490.35	Hydrophilic surface: 102.63

Pharmacophoric Properties
Hydrogen bond donors: 0	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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.