MMsINC Database Search


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MMsINC code: MMs02108699

Type: Neutral
Formula: C₂₀H₂₀N₂O₃

SMILES:

OC1=NC(=NC(C1C(OCC)=O)c1ccc(cc1)C)c1ccccc1

InChI:

InChI=1/C20H20N2O3/c1-3-25-20(24)16-17(14-11-9-13(2)10-12-14)21-18(22-19(16)23)15-7-5-4-6-8-15/h4-12,16-17H,3H2,1-2H3,(H,21,22,23)/t16-,17+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=45.3668 kcal/mol

Physical Properties
Molecular Weight: 336.391 g/mol	logS: -4.81365	SlogP: 3.72782	Reactive groups: 0

Topological Properties
Globularity: 0.179691	Sterimol/B1: 2.53281	Sterimol/B2: 2.99832	Sterimol/B3: 6.46974
Sterimol/B4: 7.44745	Sterimol/L: 15.1773

Surface and Volume Properties
Accessible surface: 587.116	Positive charged surface: 368.233	Negative charged surface: 218.882	Volume: 327.75
Hydrophobic surface: 466.395	Hydrophilic surface: 120.721

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

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.