MMsINC Database Search


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MMsINC code: MMs01005874

Type: Neutral
Formula: C₂₃H₂₂N₄O₂

SMILES:

O(CC)c1ccc(NC(=O)CCc2nc3cccnc3n2-c2ccccc2)cc1

InChI:

InChI=1/C23H22N4O2/c1-2-29-19-12-10-17(11-13-19)25-22(28)15-14-21-26-20-9-6-16-24-23(20)27(21)18-7-4-3-5-8-18/h3-13,16H,2,14-15H2,1H3,(H,25,28)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=116.157 kcal/mol

Physical Properties
Molecular Weight: 386.455 g/mol	logS: -5.62416	SlogP: 4.39047	Reactive groups: 0

Topological Properties
Globularity: 0.0446191	Sterimol/B1: 3.62389	Sterimol/B2: 3.95234	Sterimol/B3: 5.49169
Sterimol/B4: 6.47106	Sterimol/L: 21.2372

Surface and Volume Properties
Accessible surface: 699.892	Positive charged surface: 456.095	Negative charged surface: 243.797	Volume: 380.625
Hydrophobic surface: 594.416	Hydrophilic surface: 105.476

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.