MMsINC Database Search


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MMsINC code: MMs03276386

Type: Neutral
Formula: C₂₃H₃₀N₂O₄

SMILES:

O(C)c1cc(ccc1OC)C(=O)N=Nc1cc(C(C)(C)C)c(O)c(c1)C(C)(C)C

InChI:

InChI=1/C23H30N2O4/c1-22(2,3)16-12-15(13-17(20(16)26)23(4,5)6)24-25-21(27)14-9-10-18(28-7)19(11-14)29-8/h9-13,26H,1-8H3/b25-24+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=164.527 kcal/mol

Physical Properties
Molecular Weight: 398.503 g/mol	logS: -6.7601	SlogP: 5.9285	Reactive groups: 0

Topological Properties
Globularity: 0.0345763	Sterimol/B1: 2.02697	Sterimol/B2: 3.61646	Sterimol/B3: 3.63742
Sterimol/B4: 8.94447	Sterimol/L: 17.6844

Surface and Volume Properties
Accessible surface: 702.91	Positive charged surface: 482.346	Negative charged surface: 220.564	Volume: 397.25
Hydrophobic surface: 527.638	Hydrophilic surface: 175.272

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 6	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.