MMsINC Database Search


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MMsINC code: MMs01979794

Type: Neutral
Formula: C₂₂H₂₁N₅O₂

SMILES:

O1CCOc2c1cc(Nc1nc(nc3n(ncc13)CCc1ccccc1)C)cc2

InChI:

InChI=1/C22H21N5O2/c1-15-24-21(26-17-7-8-19-20(13-17)29-12-11-28-19)18-14-23-27(22(18)25-15)10-9-16-5-3-2-4-6-16/h2-8,13-14H,9-12H2,1H3,(H,24,25,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=97.6052 kcal/mol

Physical Properties
Molecular Weight: 387.443 g/mol	logS: -5.23181	SlogP: 4.15859	Reactive groups: 0

Topological Properties
Globularity: 0.0179584	Sterimol/B1: 1.969	Sterimol/B2: 2.82968	Sterimol/B3: 3.28184
Sterimol/B4: 7.7575	Sterimol/L: 20.9546

Surface and Volume Properties
Accessible surface: 672.649	Positive charged surface: 467.814	Negative charged surface: 199.438	Volume: 372.875
Hydrophobic surface: 597.847	Hydrophilic surface: 74.802

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 5	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.