MMsINC Database Search


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MMsINC code: MMs01958846

Type: Neutral
Formula: C₂₄H₂₀N₂O₄

SMILES:

O(C)c1c2c(-c3nccc4c5c(n(c34)C2=O)ccc(O)c5CC(C)=C)ccc1OC

InChI:

InChI=1/C24H20N2O4/c1-12(2)11-15-17(27)7-6-16-19(15)14-9-10-25-21-13-5-8-18(29-3)23(30-4)20(13)24(28)26(16)22(14)21/h5-10,27H,1,11H2,2-4H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=134.437 kcal/mol

Physical Properties
Molecular Weight: 400.434 g/mol	logS: -6.28959	SlogP: 4.69977	Reactive groups: 0

Topological Properties
Globularity: 0.0347462	Sterimol/B1: 2.55081	Sterimol/B2: 4.19579	Sterimol/B3: 5.44197
Sterimol/B4: 5.74881	Sterimol/L: 18.202

Surface and Volume Properties
Accessible surface: 621.952	Positive charged surface: 426.177	Negative charged surface: 183.147	Volume: 375.625
Hydrophobic surface: 502.687	Hydrophilic surface: 119.265

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: 0

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Ions/Tautomers related molecules: no related molecules available.