MMsINC Database Search


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MMsINC code: MMs01024898

Type: Neutral
Formula: C₂₄H₂₄N₂O₄

SMILES:

o1c(ccc1C)CNCc1c2c(n(Cc3ccccc3)c1C(O)=O)cc(OC)cc2

InChI:

InChI=1/C24H24N2O4/c1-16-8-9-19(30-16)13-25-14-21-20-11-10-18(29-2)12-22(20)26(23(21)24(27)28)15-17-6-4-3-5-7-17/h3-12,25H,13-15H2,1-2H3,(H,27,28)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=78.9975 kcal/mol

Physical Properties
Molecular Weight: 404.466 g/mol	logS: -5.08275	SlogP: 5.38682	Reactive groups: 0

Topological Properties
Globularity: 0.0649897	Sterimol/B1: 2.94249	Sterimol/B2: 4.69255	Sterimol/B3: 6.51478
Sterimol/B4: 7.00003	Sterimol/L: 18.5456

Surface and Volume Properties
Accessible surface: 697.388	Positive charged surface: 441.128	Negative charged surface: 251.97	Volume: 394.5
Hydrophobic surface: 575.65	Hydrophilic surface: 121.738

Pharmacophoric Properties
Hydrogen bond donors: 3	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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.