MMsINC Database Search


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MMsINC code: MMs00830674

Type: Neutral
Formula: C₂₀H₂₀N₂O₃

SMILES:

O(CC)c1cc2c(nc(cc2Nc2ccc(cc2)C(OC)=O)C)cc1

InChI:

InChI=1/C20H20N2O3/c1-4-25-16-9-10-18-17(12-16)19(11-13(2)21-18)22-15-7-5-14(6-8-15)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)=111.451 kcal/mol

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

Topological Properties
Globularity: 0.0247892	Sterimol/B1: 2.06991	Sterimol/B2: 2.5794	Sterimol/B3: 3.54932
Sterimol/B4: 8.86363	Sterimol/L: 19.4494

Surface and Volume Properties
Accessible surface: 622.574	Positive charged surface: 414.907	Negative charged surface: 201.609	Volume: 330.625
Hydrophobic surface: 522.293	Hydrophilic surface: 100.281

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.