MMsINC Database Search


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MMsINC code: MMs00195820

Type: Neutral
Formula: C₂₂H₂₀N₂O₃

SMILES:

O(CC(O)Cn1c2c(c3c1cccc3)cccc2)c1ccc(cc1)\C=N\O

InChI:

InChI=1/C22H20N2O3/c25-17(15-27-18-11-9-16(10-12-18)13-23-26)14-24-21-7-3-1-5-19(21)20-6-2-4-8-22(20)24/h1-13,17,25-26H,14-15H2/b23-13+/t17-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=103.251 kcal/mol

Physical Properties
Molecular Weight: 360.413 g/mol	logS: -4.87898	SlogP: 4.3089	Reactive groups: 0

Topological Properties
Globularity: 0.0467435	Sterimol/B1: 3.032	Sterimol/B2: 3.6173	Sterimol/B3: 4.20955
Sterimol/B4: 8.88005	Sterimol/L: 19.3837

Surface and Volume Properties
Accessible surface: 648.633	Positive charged surface: 367.739	Negative charged surface: 270.038	Volume: 352.375
Hydrophobic surface: 515.055	Hydrophilic surface: 133.578

Pharmacophoric Properties
Hydrogen bond donors: 2	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.