MMsINC Database Search


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MMsINC code: MMs01816272

Type: Neutral
Formula: C₂₄H₂₀N₂O₅

SMILES:

o1c(ccc1\C=C(\C(=O)Nc1cc(OC)ccc1)/C#N)-c1ccc(cc1)C(OCC)=O

InChI:

InChI=1/C24H20N2O5/c1-3-30-24(28)17-9-7-16(8-10-17)22-12-11-21(31-22)13-18(15-25)23(27)26-19-5-4-6-20(14-19)29-2/h4-14H,3H2,1-2H3,(H,26,27)/b18-13+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=97.1405 kcal/mol

Physical Properties
Molecular Weight: 416.433 g/mol	logS: -7.15372	SlogP: 4.67758	Reactive groups: 0

Topological Properties
Globularity: 0.00935286	Sterimol/B1: 2.82968	Sterimol/B2: 3.24328	Sterimol/B3: 4.08485
Sterimol/B4: 6.25148	Sterimol/L: 24.6775

Surface and Volume Properties
Accessible surface: 722.248	Positive charged surface: 438.236	Negative charged surface: 284.013	Volume: 396.875
Hydrophobic surface: 565.077	Hydrophilic surface: 157.171

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.