MMsINC Database Search


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MMsINC code: MMs03463349

Type: Neutral
Formula: C₂₂H₂₆FN₅O₂

SMILES:

Fc1cc2cc([nH]c2cc1OC)C(=O)N1CCN(CC1)c1ncccc1NC(C)C

InChI:

InChI=1/C22H26FN5O2/c1-14(2)25-17-5-4-6-24-21(17)27-7-9-28(10-8-27)22(29)19-12-15-11-16(23)20(30-3)13-18(15)26-19/h4-6,11-14,25-26H,7-10H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=167.884 kcal/mol

Physical Properties
Molecular Weight: 411.481 g/mol	logS: -3.58779	SlogP: 3.4933	Reactive groups: 0

Topological Properties
Globularity: 0.0982985	Sterimol/B1: 2.06266	Sterimol/B2: 3.91623	Sterimol/B3: 6.81039
Sterimol/B4: 7.25815	Sterimol/L: 17.6595

Surface and Volume Properties
Accessible surface: 698.62	Positive charged surface: 492.494	Negative charged surface: 201.147	Volume: 391
Hydrophobic surface: 583.3	Hydrophilic surface: 115.32

Pharmacophoric Properties
Hydrogen bond donors: 2	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.