MMsINC Database Search


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MMsINC code: MMs00830673

Type: Neutral
Formula: C₂₀H₂₀N₂O₃

SMILES:

O(CC)c1cc2c(nc(cc2Nc2cc(ccc2)C(OC)=O)C)cc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=109.502 kcal/mol

Physical Properties
Molecular Weight: 336.391 g/mol	logS: -4.66645	SlogP: 4.47212	Reactive groups: 0

Topological Properties
Globularity: 0.0554117	Sterimol/B1: 3.34496	Sterimol/B2: 3.41153	Sterimol/B3: 4.32787
Sterimol/B4: 7.68036	Sterimol/L: 19.0862

Surface and Volume Properties
Accessible surface: 616.716	Positive charged surface: 411.594	Negative charged surface: 199.347	Volume: 326.75
Hydrophobic surface: 523.81	Hydrophilic surface: 92.906

Pharmacophoric Properties
Hydrogen bond donors: 1	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.