MMsINC Database Search


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MMsINC code: MMs02737758

Type: Neutral
Formula: C₂₂H₁₇N₃O₂

SMILES:

Oc1ccccc1-c1nc(Nc2ccc(cc2)C(=O)C)c2c(n1)cccc2

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=104.019 kcal/mol

Physical Properties
Molecular Weight: 355.397 g/mol	logS: -6.70198	SlogP: 4.9486	Reactive groups: 0

Topological Properties
Globularity: 0.0322439	Sterimol/B1: 2.53435	Sterimol/B2: 3.71995	Sterimol/B3: 6.25169
Sterimol/B4: 7.09947	Sterimol/L: 15.9914

Surface and Volume Properties
Accessible surface: 594.359	Positive charged surface: 328.41	Negative charged surface: 257.583	Volume: 339.375
Hydrophobic surface: 478.217	Hydrophilic surface: 116.142

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.