MMsINC Database Search


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MMsINC code: MMs01826978

Type: Neutral
Formula: C₂₄H₁₉N₅O

SMILES:

O=C(Nc1ccccc1)c1c2nc3c(nc2n(Cc2ccccc2)c1N)cccc3

InChI:

InChI=1/C24H19N5O/c25-22-20(24(30)26-17-11-5-2-6-12-17)21-23(28-19-14-8-7-13-18(19)27-21)29(22)15-16-9-3-1-4-10-16/h1-14H,15,25H2,(H,26,30)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=129.144 kcal/mol

Physical Properties
Molecular Weight: 393.45 g/mol	logS: -6.31644	SlogP: 4.7337	Reactive groups: 0

Topological Properties
Globularity: 0.102945	Sterimol/B1: 2.34643	Sterimol/B2: 2.85614	Sterimol/B3: 5.65599
Sterimol/B4: 11.5985	Sterimol/L: 15.9786

Surface and Volume Properties
Accessible surface: 666.203	Positive charged surface: 372.517	Negative charged surface: 293.686	Volume: 376.375
Hydrophobic surface: 547.529	Hydrophilic surface: 118.674

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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.