MMsINC Database Search


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MMsINC code: MMs00307030

Type: Neutral
Formula: C₂₄H₂₄N₄O₂

SMILES:

O(CC)c1cc(ccc1OCC)C1=NNC(=Nc2c1cc(cc2)C)c1cccnc1

InChI:

InChI=1/C24H24N4O2/c1-4-29-21-11-9-17(14-22(21)30-5-2)23-19-13-16(3)8-10-20(19)26-24(28-27-23)18-7-6-12-25-15-18/h6-15H,4-5H2,1-3H3,(H,26,28)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=157.291 kcal/mol

Physical Properties
Molecular Weight: 400.482 g/mol	logS: -5.84894	SlogP: 4.62132	Reactive groups: 0

Topological Properties
Globularity: 0.119556	Sterimol/B1: 2.16224	Sterimol/B2: 6.07646	Sterimol/B3: 6.99952
Sterimol/B4: 7.04938	Sterimol/L: 17.6262

Surface and Volume Properties
Accessible surface: 721.326	Positive charged surface: 504.788	Negative charged surface: 216.538	Volume: 395
Hydrophobic surface: 599.59	Hydrophilic surface: 121.736

Pharmacophoric Properties
Hydrogen bond donors: 1	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.