MMsINC Database Search


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MMsINC code: MMs02781607

Type: Neutral
Formula: C₂₂H₂₂FN₅O₂

SMILES:

Fc1ccc(cc1)C(=O)Nc1n(ncc1C(=O)N1CCN(CC1)C)-c1ccccc1

InChI:

InChI=1/C22H22FN5O2/c1-26-11-13-27(14-12-26)22(30)19-15-24-28(18-5-3-2-4-6-18)20(19)25-21(29)16-7-9-17(23)10-8-16/h2-10,15H,11-14H2,1H3,(H,25,29)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=148.682 kcal/mol

Physical Properties
Molecular Weight: 407.449 g/mol	logS: -4.20189	SlogP: 2.6513	Reactive groups: 0

Topological Properties
Globularity: 0.0905606	Sterimol/B1: 2.11211	Sterimol/B2: 5.52016	Sterimol/B3: 5.69714
Sterimol/B4: 7.89157	Sterimol/L: 16.3711

Surface and Volume Properties
Accessible surface: 650.678	Positive charged surface: 418.737	Negative charged surface: 231.941	Volume: 379.875
Hydrophobic surface: 593.922	Hydrophilic surface: 56.756

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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

MMs02781608
PUBCHEM-ZINC01165430