MMsINC Database Search


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MMsINC code: MMs00230015

Type: Neutral
Formula: C₂₂H₁₉N₃O₂

SMILES:

Oc1c2nc(ccc2ccc1C(Nc1ncccc1)c1ccc(O)cc1)C

InChI:

InChI=1/C22H19N3O2/c1-14-5-6-16-9-12-18(22(27)21(16)24-14)20(15-7-10-17(26)11-8-15)25-19-4-2-3-13-23-19/h2-13,20,26-27H,1H3,(H,23,25)/t20-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=100.855 kcal/mol

Physical Properties
Molecular Weight: 357.413 g/mol	logS: -3.94829	SlogP: 4.64642	Reactive groups: 0

Topological Properties
Globularity: 0.212534	Sterimol/B1: 2.58566	Sterimol/B2: 5.87169	Sterimol/B3: 7.17589
Sterimol/B4: 7.42004	Sterimol/L: 14.1849

Surface and Volume Properties
Accessible surface: 616.596	Positive charged surface: 377.565	Negative charged surface: 233.864	Volume: 346
Hydrophobic surface: 491.409	Hydrophilic surface: 125.187

Pharmacophoric Properties
Hydrogen bond donors: 3	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.