MMsINC Database Search


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MMsINC code: MMs03110141

Type: Neutral
Formula: C₂₁H₁₉N₅O

SMILES:

O(C)c1ccccc1-c1nc(NCc2ncc(nc2)C)c2c(n1)cccc2

InChI:

InChI=1/C21H19N5O/c1-14-11-23-15(12-22-14)13-24-20-16-7-3-5-9-18(16)25-21(26-20)17-8-4-6-10-19(17)27-2/h3-12H,13H2,1-2H3,(H,24,25,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=111.39 kcal/mol

Physical Properties
Molecular Weight: 357.417 g/mol	logS: -4.69611	SlogP: 4.28232	Reactive groups: 0

Topological Properties
Globularity: 0.021831	Sterimol/B1: 3.54238	Sterimol/B2: 3.61497	Sterimol/B3: 5.31509
Sterimol/B4: 7.86922	Sterimol/L: 17.9082

Surface and Volume Properties
Accessible surface: 634.766	Positive charged surface: 434.166	Negative charged surface: 190.486	Volume: 349.875
Hydrophobic surface: 564.786	Hydrophilic surface: 69.98

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.