MMsINC Database Search


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MMsINC code: MMs02615766

Type: Neutral
Formula: C₂₂H₂₂FN₅O₂

SMILES:

Fc1ccccc1-c1nc(nc(N2CCN(CC2)C(OCC)=O)c1)-c1cccnc1

InChI:

InChI=1/C22H22FN5O2/c1-2-30-22(29)28-12-10-27(11-13-28)20-14-19(17-7-3-4-8-18(17)23)25-21(26-20)16-6-5-9-24-15-16/h3-9,14-15H,2,10-13H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=103.964 kcal/mol

Physical Properties
Molecular Weight: 407.449 g/mol	logS: -5.26354	SlogP: 3.6232	Reactive groups: 0

Topological Properties
Globularity: 0.0511196	Sterimol/B1: 2.31922	Sterimol/B2: 5.83697	Sterimol/B3: 5.88921
Sterimol/B4: 8.73352	Sterimol/L: 17.9144

Surface and Volume Properties
Accessible surface: 680.044	Positive charged surface: 468.23	Negative charged surface: 201.308	Volume: 383.5
Hydrophobic surface: 566.273	Hydrophilic surface: 113.771

Pharmacophoric Properties
Hydrogen bond donors: 0	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: no related molecules available.