MMsINC Database Search


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MMsINC code: MMs00893068

Type: Neutral
Formula: C₂₄H₂₆N₂O₅

SMILES:

O(C)c1cc(OC)ccc1NC(=O)Cn1c(cc(C(OCC)=O)c1C)-c1ccccc1

InChI:

InChI=1/C24H26N2O5/c1-5-31-24(28)19-14-21(17-9-7-6-8-10-17)26(16(19)2)15-23(27)25-20-12-11-18(29-3)13-22(20)30-4/h6-14H,5,15H2,1-4H3,(H,25,27)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=132.629 kcal/mol

Physical Properties
Molecular Weight: 422.481 g/mol	logS: -5.23681	SlogP: 4.56252	Reactive groups: 0

Topological Properties
Globularity: 0.100442	Sterimol/B1: 3.25962	Sterimol/B2: 3.84554	Sterimol/B3: 5.88799
Sterimol/B4: 9.39626	Sterimol/L: 18.2549

Surface and Volume Properties
Accessible surface: 735.267	Positive charged surface: 509.296	Negative charged surface: 225.971	Volume: 411.25
Hydrophobic surface: 631.166	Hydrophilic surface: 104.101

Pharmacophoric Properties
Hydrogen bond donors: 1	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.