MMsINC Database Search


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MMsINC code: MMs01899491

Type: Neutral
Formula: C₂₀H₁₈N₂O₃

SMILES:

o1c(nc(\C=N\c2ccc(cc2)C)c1OC(=O)CC)-c1ccccc1

InChI:

InChI=1/C20H18N2O3/c1-3-18(23)24-20-17(13-21-16-11-9-14(2)10-12-16)22-19(25-20)15-7-5-4-6-8-15/h4-13H,3H2,1-2H3/b21-13+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=79.3979 kcal/mol

Physical Properties
Molecular Weight: 334.375 g/mol	logS: -6.3032	SlogP: 4.71602	Reactive groups: 0

Topological Properties
Globularity: 0.0202231	Sterimol/B1: 2.56569	Sterimol/B2: 2.72834	Sterimol/B3: 3.17738
Sterimol/B4: 12.1036	Sterimol/L: 17.7061

Surface and Volume Properties
Accessible surface: 645.478	Positive charged surface: 400.768	Negative charged surface: 244.71	Volume: 331.75
Hydrophobic surface: 538.691	Hydrophilic surface: 106.787

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	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.