MMsINC Database Search


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MMsINC code: MMs01183679

Type: Neutral
Formula: C₂₃H₂₄N₆O

SMILES:

O=C(N(Cc1cccnc1)Cc1nc([nH]c1)-c1ccccc1)c1c(n(nc1C)C)C

InChI:

InChI=1/C23H24N6O/c1-16-21(17(2)28(3)27-16)23(30)29(14-18-8-7-11-24-12-18)15-20-13-25-22(26-20)19-9-5-4-6-10-19/h4-13H,14-15H2,1-3H3,(H,25,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=85.4449 kcal/mol

Physical Properties
Molecular Weight: 400.486 g/mol	logS: -4.10231	SlogP: 4.55664	Reactive groups: 0

Topological Properties
Globularity: 0.091494	Sterimol/B1: 2.481	Sterimol/B2: 5.12707	Sterimol/B3: 5.53271
Sterimol/B4: 6.34546	Sterimol/L: 17.9902

Surface and Volume Properties
Accessible surface: 647.644	Positive charged surface: 429.724	Negative charged surface: 217.92	Volume: 395.875
Hydrophobic surface: 539.455	Hydrophilic surface: 108.189

Pharmacophoric Properties
Hydrogen bond donors: 2	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: 1

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Ions/Tautomers related molecules: no related molecules available.