MMsINC Database Search


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MMsINC code: MMs01358882

Type: Neutral
Formula: C₂₄H₂₀N₂O₄

SMILES:

o1cccc1-c1nc2c(cccc2)c(c1)C(OCC(=O)Nc1ccc(cc1C)C)=O

InChI:

InChI=1/C24H20N2O4/c1-15-9-10-19(16(2)12-15)26-23(27)14-30-24(28)18-13-21(22-8-5-11-29-22)25-20-7-4-3-6-17(18)20/h3-13H,14H2,1-2H3,(H,26,27)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=115.892 kcal/mol

Physical Properties
Molecular Weight: 400.434 g/mol	logS: -6.9486	SlogP: 4.90714	Reactive groups: 0

Topological Properties
Globularity: 0.0113109	Sterimol/B1: 2.9611	Sterimol/B2: 2.97916	Sterimol/B3: 5.26674
Sterimol/B4: 8.01234	Sterimol/L: 19.2486

Surface and Volume Properties
Accessible surface: 708.881	Positive charged surface: 399.203	Negative charged surface: 304.773	Volume: 382.25
Hydrophobic surface: 612.696	Hydrophilic surface: 96.185

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.