MMsINC Database Search


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MMsINC code: MMs02982913

Type: Neutral
Formula: C₂₂H₂₀N₂O₃

SMILES:

O(C)c1cccc(\C=N\NC(=O)C(c2ccccc2)c2ccccc2)c1O

InChI:

InChI=1/C22H20N2O3/c1-27-19-14-8-13-18(21(19)25)15-23-24-22(26)20(16-9-4-2-5-10-16)17-11-6-3-7-12-17/h2-15,20,25H,1H3,(H,24,26)/b23-15+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=146.939 kcal/mol

Physical Properties
Molecular Weight: 360.413 g/mol	logS: -4.93051	SlogP: 3.683	Reactive groups: 0

Topological Properties
Globularity: 0.0777801	Sterimol/B1: 3.69805	Sterimol/B2: 3.78474	Sterimol/B3: 4.7859
Sterimol/B4: 7.70604	Sterimol/L: 16.239

Surface and Volume Properties
Accessible surface: 656.785	Positive charged surface: 415.662	Negative charged surface: 241.122	Volume: 352.25
Hydrophobic surface: 558.645	Hydrophilic surface: 98.14

Pharmacophoric Properties
Hydrogen bond donors: 2	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.