MMsINC Database Search


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MMsINC code: MMs03958132

Type: Neutral
Formula: C₂₂H₁₈N₂O₅

SMILES:

o1cccc1CN1C(=O)\C(=C/c2c3c(ccc2OCC)cccc3)\C(=O)NC1=O

InChI:

InChI=1/C22H18N2O5/c1-2-28-19-10-9-14-6-3-4-8-16(14)17(19)12-18-20(25)23-22(27)24(21(18)26)13-15-7-5-11-29-15/h3-12H,2,13H2,1H3,(H,23,25,27)/b18-12-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=55.9102 kcal/mol

Physical Properties
Molecular Weight: 390.395 g/mol	logS: -6.48005	SlogP: 3.7599	Reactive groups: 0

Topological Properties
Globularity: 0.144615	Sterimol/B1: 3.2171	Sterimol/B2: 4.03827	Sterimol/B3: 5.17216
Sterimol/B4: 7.74818	Sterimol/L: 16.1565

Surface and Volume Properties
Accessible surface: 604.784	Positive charged surface: 362.994	Negative charged surface: 235.203	Volume: 355.75
Hydrophobic surface: 439.476	Hydrophilic surface: 165.308

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.