MMsINC Database Search


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MMsINC code: MMs00875227

Type: Neutral
Formula: C₂₂H₁₇N₃O₂

SMILES:

O1c2cc(ccc2OC1)C1(n2c(nc3c2cccc3)-c2c(N1)cccc2)C

InChI:

InChI=1/C22H17N3O2/c1-22(14-10-11-19-20(12-14)27-13-26-19)24-16-7-3-2-6-15(16)21-23-17-8-4-5-9-18(17)25(21)22/h2-12,24H,13H2,1H3/t22-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=116.893 kcal/mol

Physical Properties
Molecular Weight: 355.397 g/mol	logS: -6.43572	SlogP: 4.89	Reactive groups: 0

Topological Properties
Globularity: 0.224675	Sterimol/B1: 2.14086	Sterimol/B2: 4.20109	Sterimol/B3: 6.06843
Sterimol/B4: 7.65575	Sterimol/L: 14.5172

Surface and Volume Properties
Accessible surface: 567.918	Positive charged surface: 343.516	Negative charged surface: 224.403	Volume: 331.875
Hydrophobic surface: 463.551	Hydrophilic surface: 104.367

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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: 0

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Ions/Tautomers related molecules: no related molecules available.