MMsINC Database Search


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MMsINC code: MMs00534665

Type: Neutral
Formula: C₂₃H₂₄N₂O₅

SMILES:

O=C1N(C(C=C1Nc1ccc(cc1)C(OCC)=O)(C(OCC)=O)C)c1ccccc1

InChI:

InChI=1/C23H24N2O5/c1-4-29-21(27)16-11-13-17(14-12-16)24-19-15-23(3,22(28)30-5-2)25(20(19)26)18-9-7-6-8-10-18/h6-15,24H,4-5H2,1-3H3/t23-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=133.2 kcal/mol

Physical Properties
Molecular Weight: 408.454 g/mol	logS: -5.56352	SlogP: 3.5277	Reactive groups: 0

Topological Properties
Globularity: 0.0750967	Sterimol/B1: 3.38182	Sterimol/B2: 4.50128	Sterimol/B3: 5.54411
Sterimol/B4: 6.18497	Sterimol/L: 19.6913

Surface and Volume Properties
Accessible surface: 711.193	Positive charged surface: 449.238	Negative charged surface: 261.955	Volume: 390.25
Hydrophobic surface: 539.12	Hydrophilic surface: 172.073

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.