MMsINC Database Search


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MMsINC code: MMs00931754

Type: Neutral
Formula: C₂₃H₂₄N₂O₅

SMILES:

O(CC)c1cc2c(ncc(C(OCC)=O)c2Nc2ccccc2C(OCC)=O)cc1

InChI:

InChI=1/C23H24N2O5/c1-4-28-15-11-12-19-17(13-15)21(18(14-24-19)23(27)30-6-3)25-20-10-8-7-9-16(20)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)=159.982 kcal/mol

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

Topological Properties
Globularity: 0.23557	Sterimol/B1: 3.37116	Sterimol/B2: 4.52634	Sterimol/B3: 5.68179
Sterimol/B4: 7.80813	Sterimol/L: 18.0169

Surface and Volume Properties
Accessible surface: 693.139	Positive charged surface: 502.233	Negative charged surface: 188.477	Volume: 387.375
Hydrophobic surface: 560.979	Hydrophilic surface: 132.16

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.