MMsINC Database Search


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MMsINC code: MMs01982038

Type: Neutral
Formula: C₂₃H₂₄N₂O₅

SMILES:

O(CC)c1cc2c(ncc(C(OCC)=O)c2Nc2cc(ccc2)C(OCC)=O)cc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=116.285 kcal/mol

Physical Properties
Molecular Weight: 408.454 g/mol	logS: -5.38921	SlogP: 4.7305	Reactive groups: 0

Topological Properties
Globularity: 0.070865	Sterimol/B1: 2.14055	Sterimol/B2: 3.1068	Sterimol/B3: 4.96907
Sterimol/B4: 15.0113	Sterimol/L: 16.9293

Surface and Volume Properties
Accessible surface: 731.977	Positive charged surface: 509.217	Negative charged surface: 219.488	Volume: 394.875
Hydrophobic surface: 557.441	Hydrophilic surface: 174.536

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.