MMsINC Database Search


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MMsINC code: MMs01365244

Type: Neutral
Formula: C₂₀H₂₂N₂O₄

SMILES:

O(Cc1nc2cc(ccc2n1CC)C(OCC)=O)c1ccc(OC)cc1

InChI:

InChI=1/C20H22N2O4/c1-4-22-18-11-6-14(20(23)25-5-2)12-17(18)21-19(22)13-26-16-9-7-15(24-3)8-10-16/h6-12H,4-5,13H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=76 kcal/mol

Physical Properties
Molecular Weight: 354.406 g/mol	logS: -4.43522	SlogP: 4.3533	Reactive groups: 0

Topological Properties
Globularity: 0.0346396	Sterimol/B1: 2.48337	Sterimol/B2: 3.64769	Sterimol/B3: 3.67414
Sterimol/B4: 7.05454	Sterimol/L: 22.5698

Surface and Volume Properties
Accessible surface: 652.175	Positive charged surface: 442.477	Negative charged surface: 209.698	Volume: 346.375
Hydrophobic surface: 522.063	Hydrophilic surface: 130.112

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 4	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.