MMsINC Database Search


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MMsINC code: MMs01853532

Type: Neutral
Formula: C₂₃H₁₉N₅O₃

SMILES:

O1CCOc2c1cc(-n1c3N=CN(CCC)C(=O)c3c3nc4c(nc13)cccc4)cc2

InChI:

InChI=1/C23H19N5O3/c1-2-9-27-13-24-21-19(23(27)29)20-22(26-16-6-4-3-5-15(16)25-20)28(21)14-7-8-17-18(12-14)31-11-10-30-17/h3-8,12-13H,2,9-11H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=126.164 kcal/mol

Physical Properties
Molecular Weight: 413.437 g/mol	logS: -6.05697	SlogP: 3.8705	Reactive groups: 0

Topological Properties
Globularity: 0.0653047	Sterimol/B1: 2.9603	Sterimol/B2: 2.97467	Sterimol/B3: 5.00639
Sterimol/B4: 10.8656	Sterimol/L: 17.2909

Surface and Volume Properties
Accessible surface: 682.661	Positive charged surface: 459.653	Negative charged surface: 223.008	Volume: 377.25
Hydrophobic surface: 540.295	Hydrophilic surface: 142.366

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 6	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.