MMsINC Database Search


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MMsINC code: MMs01941553

Type: Neutral
Formula: C₂₀H₂₀N₂O₄

SMILES:

O(C)c1cc(ccc1OC)-c1cncnc1-c1ccc(OCC)cc1O

InChI:

InChI=1/C20H20N2O4/c1-4-26-14-6-7-15(17(23)10-14)20-16(11-21-12-22-20)13-5-8-18(24-2)19(9-13)25-3/h5-12,23H,4H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=117.992 kcal/mol

Physical Properties
Molecular Weight: 352.39 g/mol	logS: -5.2257	SlogP: 3.9321	Reactive groups: 0

Topological Properties
Globularity: 0.190599	Sterimol/B1: 3.3775	Sterimol/B2: 5.25542	Sterimol/B3: 5.60823
Sterimol/B4: 8.16648	Sterimol/L: 14.2398

Surface and Volume Properties
Accessible surface: 606.919	Positive charged surface: 466.55	Negative charged surface: 135.649	Volume: 338.125
Hydrophobic surface: 460.272	Hydrophilic surface: 146.647

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 6	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.