MMsINC Database Search


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MMsINC code: MMs00285505

Type: Neutral
Formula: C₂₀H₂₂N₂O₄

SMILES:

O(CC(O)Cn1c2c(nc1CC)cccc2)c1ccc(cc1)C(OC)=O

InChI:

InChI=1/C20H22N2O4/c1-3-19-21-17-6-4-5-7-18(17)22(19)12-15(23)13-26-16-10-8-14(9-11-16)20(24)25-2/h4-11,15,23H,3,12-13H2,1-2H3/t15-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=84.7727 kcal/mol

Physical Properties
Molecular Weight: 354.406 g/mol	logS: -3.91656	SlogP: 3.09157	Reactive groups: 0

Topological Properties
Globularity: 0.050746	Sterimol/B1: 2.45573	Sterimol/B2: 3.90775	Sterimol/B3: 4.07523
Sterimol/B4: 8.71302	Sterimol/L: 19.708

Surface and Volume Properties
Accessible surface: 634.655	Positive charged surface: 413.652	Negative charged surface: 221.002	Volume: 345.5
Hydrophobic surface: 512.197	Hydrophilic surface: 122.458

Pharmacophoric Properties
Hydrogen bond donors: 1	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.