MMsINC Database Search


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MMsINC code: MMs02045856

Type: Neutral
Formula: C₂₄H₂₈N₂O₅

SMILES:

O1c2c(ccc(O)c2CN2CCN(CC2)CCO)C(C)=C(c2ccc(OC)cc2)C1=O

InChI:

InChI=1/C24H28N2O5/c1-16-19-7-8-21(28)20(15-26-11-9-25(10-12-26)13-14-27)23(19)31-24(29)22(16)17-3-5-18(30-2)6-4-17/h3-8,27-28H,9-15H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=161.764 kcal/mol

Physical Properties
Molecular Weight: 424.497 g/mol	logS: -4.28296	SlogP: 2.6268	Reactive groups: 0

Topological Properties
Globularity: 0.076587	Sterimol/B1: 2.49907	Sterimol/B2: 4.07063	Sterimol/B3: 5.08931
Sterimol/B4: 9.0591	Sterimol/L: 17.87

Surface and Volume Properties
Accessible surface: 696.602	Positive charged surface: 516.609	Negative charged surface: 179.993	Volume: 407.5
Hydrophobic surface: 554.196	Hydrophilic surface: 142.406

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 6	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

MMs02045857
IFLAB-ZINC04353906