MMsINC Database Search


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MMsINC code: MMs03313343

Type: Neutral
Formula: C₂₄H₂₀N₂O₃

SMILES:

O(C)c1c(cccc1OC)\C=C(/C(=O)c1ccccc1)\c1[nH]c2c(n1)cccc2

InChI:

InChI=1/C24H20N2O3/c1-28-21-14-8-11-17(23(21)29-2)15-18(22(27)16-9-4-3-5-10-16)24-25-19-12-6-7-13-20(19)26-24/h3-15H,1-2H3,(H,25,26)/b18-15+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=136.102 kcal/mol

Physical Properties
Molecular Weight: 384.435 g/mol	logS: -6.09328	SlogP: 5.0036	Reactive groups: 1

Topological Properties
Globularity: 0.0602061	Sterimol/B1: 3.11207	Sterimol/B2: 3.97844	Sterimol/B3: 4.64426
Sterimol/B4: 8.17148	Sterimol/L: 17.7462

Surface and Volume Properties
Accessible surface: 645.402	Positive charged surface: 413.862	Negative charged surface: 231.54	Volume: 373.625
Hydrophobic surface: 579.855	Hydrophilic surface: 65.547

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 5	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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.