MMsINC Database Search


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MMsINC code: MMs03154369

Type: Neutral
Formula: C₂₃H₂₄N₂O₅

SMILES:

O=C1C(C(OCC)=O)=C(N=C1Cc1cc(n(c1C)-c1ccccc1C(OC)=O)C)C

InChI:

InChI=1/C23H24N2O5/c1-6-30-23(28)20-14(3)24-18(21(20)26)12-16-11-13(2)25(15(16)4)19-10-8-7-9-17(19)22(27)29-5/h7-11H,6,12H2,1-5H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=112.242 kcal/mol

Physical Properties
Molecular Weight: 408.454 g/mol	logS: -4.81952	SlogP: 3.28401	Reactive groups: 1

Topological Properties
Globularity: 0.0803579	Sterimol/B1: 2.98817	Sterimol/B2: 3.843	Sterimol/B3: 5.83704
Sterimol/B4: 6.94471	Sterimol/L: 19.3212

Surface and Volume Properties
Accessible surface: 721.023	Positive charged surface: 505.867	Negative charged surface: 215.157	Volume: 396
Hydrophobic surface: 603.507	Hydrophilic surface: 117.516

Pharmacophoric Properties
Hydrogen bond donors: 0	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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.