MMsINC Database Search


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MMsINC code: MMs01668192

Type: Neutral
Formula: C₂₄H₂₄N₂O₅

SMILES:

O(CC(=O)Nc1c(cccc1C)CC)c1ccc([N+](=O)[O-])cc1-c1ccc(OC)cc1

InChI:

InChI=1/C24H24N2O5/c1-4-17-7-5-6-16(2)24(17)25-23(27)15-31-22-13-10-19(26(28)29)14-21(22)18-8-11-20(30-3)12-9-18/h5-14H,4,15H2,1-3H3,(H,25,27)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=149.819 kcal/mol

Physical Properties
Molecular Weight: 420.465 g/mol	logS: -7.53484	SlogP: 5.15869	Reactive groups: 0

Topological Properties
Globularity: 0.150135	Sterimol/B1: 2.36384	Sterimol/B2: 5.8549	Sterimol/B3: 7.93503
Sterimol/B4: 8.69629	Sterimol/L: 17.1943

Surface and Volume Properties
Accessible surface: 709.171	Positive charged surface: 410.001	Negative charged surface: 293.713	Volume: 402.375
Hydrophobic surface: 571.68	Hydrophilic surface: 137.491

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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.