MMsINC Database Search


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MMsINC code: MMs00454663

Type: Neutral
Formula: C₂₄H₂₂N₂O₄

SMILES:

O1c2c(ccc(N(CC)CC)c2)C(C)=C(c2ccc(N3C(=O)C=CC3=O)cc2)C1=O

InChI:

InChI=1/C24H22N2O4/c1-4-25(5-2)18-10-11-19-15(3)23(24(29)30-20(19)14-18)16-6-8-17(9-7-16)26-21(27)12-13-22(26)28/h6-14H,4-5H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=125.835 kcal/mol

Physical Properties
Molecular Weight: 402.45 g/mol	logS: -6.59879	SlogP: 3.8119	Reactive groups: 1

Topological Properties
Globularity: 0.0380831	Sterimol/B1: 2.54105	Sterimol/B2: 2.57052	Sterimol/B3: 4.91599
Sterimol/B4: 6.19737	Sterimol/L: 19.9246

Surface and Volume Properties
Accessible surface: 657.633	Positive charged surface: 372.593	Negative charged surface: 285.04	Volume: 380.875
Hydrophobic surface: 465.952	Hydrophilic surface: 191.681

Pharmacophoric Properties
Hydrogen bond donors: 0	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.