MMsINC Database Search


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MMsINC code: MMs00614822

Type: Neutral
Formula: C₂₁H₂₀N₂O₃

SMILES:

O(CC)c1ccc2c(cccc2)c1\C=N\NC(=O)C(O)c1ccccc1

InChI:

InChI=1/C21H20N2O3/c1-2-26-19-13-12-15-8-6-7-11-17(15)18(19)14-22-23-21(25)20(24)16-9-4-3-5-10-16/h3-14,20,24H,2H2,1H3,(H,23,25)/b22-14+/t20-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=132.328 kcal/mol

Physical Properties
Molecular Weight: 348.402 g/mol	logS: -5.59108	SlogP: 3.5177	Reactive groups: 0

Topological Properties
Globularity: 0.0641559	Sterimol/B1: 2.50927	Sterimol/B2: 3.90569	Sterimol/B3: 4.04694
Sterimol/B4: 10.3349	Sterimol/L: 15.6524

Surface and Volume Properties
Accessible surface: 612.159	Positive charged surface: 368.431	Negative charged surface: 232.636	Volume: 339.625
Hydrophobic surface: 501.817	Hydrophilic surface: 110.342

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.