MMsINC Database Search


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MMsINC code: MMs01973386

Type: Neutral
Formula: C₂₀H₁₉N₅O

SMILES:

Oc1cc(Nc2nc(nc3n(ncc23)CCc2ccccc2)C)ccc1

InChI:

InChI=1/C20H19N5O/c1-14-22-19(24-16-8-5-9-17(26)12-16)18-13-21-25(20(18)23-14)11-10-15-6-3-2-4-7-15/h2-9,12-13,26H,10-11H2,1H3,(H,22,23,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=78.733 kcal/mol

Physical Properties
Molecular Weight: 345.406 g/mol	logS: -4.62026	SlogP: 4.09299	Reactive groups: 0

Topological Properties
Globularity: 0.0234921	Sterimol/B1: 1.96954	Sterimol/B2: 2.83262	Sterimol/B3: 3.32089
Sterimol/B4: 7.81631	Sterimol/L: 19.4167

Surface and Volume Properties
Accessible surface: 623.831	Positive charged surface: 402.499	Negative charged surface: 215.935	Volume: 335.25
Hydrophobic surface: 518.851	Hydrophilic surface: 104.98

Pharmacophoric Properties
Hydrogen bond donors: 2	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.