MMsINC Database Search


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MMsINC code: MMs01964441

Type: Neutral
Formula: C₂₂H₂₂FN₅O

SMILES:

Fc1ccc(cc1)C(=O)Nc1cc2nc(n(c2cc1)CC(C)C)Cn1ccnc1

InChI:

InChI=1/C22H22FN5O/c1-15(2)12-28-20-8-7-18(25-22(29)16-3-5-17(23)6-4-16)11-19(20)26-21(28)13-27-10-9-24-14-27/h3-11,14-15H,12-13H2,1-2H3,(H,25,29)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=78.5364 kcal/mol

Physical Properties
Molecular Weight: 391.45 g/mol	logS: -4.79226	SlogP: 4.8613	Reactive groups: 0

Topological Properties
Globularity: 0.0322569	Sterimol/B1: 2.42133	Sterimol/B2: 2.87944	Sterimol/B3: 4.09611
Sterimol/B4: 9.7042	Sterimol/L: 18.3553

Surface and Volume Properties
Accessible surface: 662.526	Positive charged surface: 409.12	Negative charged surface: 253.406	Volume: 376.25
Hydrophobic surface: 522.664	Hydrophilic surface: 139.862

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.