MMsINC Database Search


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MMsINC code: MMs01853572

Type: Neutral
Formula: C₂₂H₂₂FN₅

SMILES:

Fc1cc2c3ncnc(N4CCN(CC4)c4ccc(cc4C)C)c3[nH]c2cc1

InChI:

InChI=1/C22H22FN5/c1-14-3-6-19(15(2)11-14)27-7-9-28(10-8-27)22-21-20(24-13-25-22)17-12-16(23)4-5-18(17)26-21/h3-6,11-13,26H,7-10H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=171.48 kcal/mol

Physical Properties
Molecular Weight: 375.451 g/mol	logS: -5.43175	SlogP: 4.19364	Reactive groups: 0

Topological Properties
Globularity: 0.0539836	Sterimol/B1: 3.11965	Sterimol/B2: 3.41596	Sterimol/B3: 4.81615
Sterimol/B4: 7.24582	Sterimol/L: 19.5836

Surface and Volume Properties
Accessible surface: 633.004	Positive charged surface: 413.225	Negative charged surface: 214.92	Volume: 359.125
Hydrophobic surface: 534.888	Hydrophilic surface: 98.116

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

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Ions/Tautomers related molecules: no related molecules available.