MMsINC Database Search


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MMsINC code: MMs00992984

Type: Neutral
Formula: C₂₄H₂₄N₄O

SMILES:

O=C(Nc1ccccc1)CCc1c(c2c(nc1C)n(nc2C)-c1ccccc1)C

InChI:

InChI=1/C24H24N4O/c1-16-21(14-15-22(29)26-19-10-6-4-7-11-19)17(2)25-24-23(16)18(3)27-28(24)20-12-8-5-9-13-20/h4-13H,14-15H2,1-3H3,(H,26,29)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=133.702 kcal/mol

Physical Properties
Molecular Weight: 384.483 g/mol	logS: -6.37847	SlogP: 4.91703	Reactive groups: 0

Topological Properties
Globularity: 0.0423708	Sterimol/B1: 2.71949	Sterimol/B2: 3.27904	Sterimol/B3: 4.09054
Sterimol/B4: 7.31835	Sterimol/L: 20.7112

Surface and Volume Properties
Accessible surface: 682.937	Positive charged surface: 395.288	Negative charged surface: 282.198	Volume: 385.875
Hydrophobic surface: 628.002	Hydrophilic surface: 54.935

Pharmacophoric Properties
Hydrogen bond donors: 1	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: 1

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Ions/Tautomers related molecules: no related molecules available.