MMsINC Database Search


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MMsINC code: MMs00667277

Type: Neutral
Formula: C₂₁H₂₀N₆O₃

SMILES:

o1c2c(nc1-c1ccc(Nc3nc(nc(OC)n3)N3CCOCC3)cc1)cccc2

InChI:

InChI=1/C21H20N6O3/c1-28-21-25-19(24-20(26-21)27-10-12-29-13-11-27)22-15-8-6-14(7-9-15)18-23-16-4-2-3-5-17(16)30-18/h2-9H,10-13H2,1H3,(H,22,24,25,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=76.3436 kcal/mol

Physical Properties
Molecular Weight: 404.43 g/mol	logS: -7.46068	SlogP: 3.2686	Reactive groups: 0

Topological Properties
Globularity: 0.0145905	Sterimol/B1: 2.24768	Sterimol/B2: 2.51088	Sterimol/B3: 3.8295
Sterimol/B4: 7.73099	Sterimol/L: 21.406

Surface and Volume Properties
Accessible surface: 676.446	Positive charged surface: 488.238	Negative charged surface: 188.208	Volume: 369.875
Hydrophobic surface: 529.66	Hydrophilic surface: 146.786

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: 0

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Ions/Tautomers related molecules: no related molecules available.