MMsINC Database Search


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MMsINC code: MMs01847150

Type: Neutral
Formula: C₂₁H₂₀N₄O₂

SMILES:

O(C)c1ccccc1C(=O)Nc1nn(c2nc3c(cc12)cccc3)CCC

InChI:

InChI=1/C21H20N4O2/c1-3-12-25-20-16(13-14-8-4-6-10-17(14)22-20)19(24-25)23-21(26)15-9-5-7-11-18(15)27-2/h4-11,13H,3,12H2,1-2H3,(H,23,24,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=102.485 kcal/mol

Physical Properties
Molecular Weight: 360.417 g/mol	logS: -6.24782	SlogP: 4.5218	Reactive groups: 0

Topological Properties
Globularity: 0.0159385	Sterimol/B1: 2.08966	Sterimol/B2: 2.45635	Sterimol/B3: 3.21832
Sterimol/B4: 11.0796	Sterimol/L: 16.9793

Surface and Volume Properties
Accessible surface: 647.316	Positive charged surface: 423.514	Negative charged surface: 212.953	Volume: 349.125
Hydrophobic surface: 557.645	Hydrophilic surface: 89.671

Pharmacophoric Properties
Hydrogen bond donors: 1	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.