MMsINC Database Search


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MMsINC code: MMs01750259

Type: Neutral
Formula: C₂₀H₂₀N₂O₃

SMILES:

O(CC)c1cc(ccc1OCC)\C=C/1\N=C(NC\1=O)c1ccccc1

InChI:

InChI=1/C20H20N2O3/c1-3-24-17-11-10-14(13-18(17)25-4-2)12-16-20(23)22-19(21-16)15-8-6-5-7-9-15/h5-13H,3-4H2,1-2H3,(H,21,22,23)/b16-12+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=101.819 kcal/mol

Physical Properties
Molecular Weight: 336.391 g/mol	logS: -5.25638	SlogP: 3.4015	Reactive groups: 0

Topological Properties
Globularity: 0.0244224	Sterimol/B1: 2.56668	Sterimol/B2: 2.83025	Sterimol/B3: 3.12218
Sterimol/B4: 9.24714	Sterimol/L: 18.734

Surface and Volume Properties
Accessible surface: 635.304	Positive charged surface: 412.07	Negative charged surface: 223.235	Volume: 330.25
Hydrophobic surface: 503.795	Hydrophilic surface: 131.509

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.