MMsINC Database Search


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MMsINC code: MMs01759652

Type: Neutral
Formula: C₂₁H₁₉N₅O₂

SMILES:

O(C(=O)c1cc(Nc2nc3c(nc2-n2nc(cc2C)C)cccc3)ccc1)C

InChI:

InChI=1/C21H19N5O2/c1-13-11-14(2)26(25-13)20-19(23-17-9-4-5-10-18(17)24-20)22-16-8-6-7-15(12-16)21(27)28-3/h4-12H,1-3H3,(H,22,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=128.708 kcal/mol

Physical Properties
Molecular Weight: 373.416 g/mol	logS: -4.08934	SlogP: 3.96254	Reactive groups: 0

Topological Properties
Globularity: 0.0352074	Sterimol/B1: 2.26177	Sterimol/B2: 2.9413	Sterimol/B3: 3.92836
Sterimol/B4: 12.0907	Sterimol/L: 16.6482

Surface and Volume Properties
Accessible surface: 646.596	Positive charged surface: 416.542	Negative charged surface: 230.053	Volume: 354.5
Hydrophobic surface: 555.238	Hydrophilic surface: 91.358

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.