MMsINC Database Search


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MMsINC code: MMs01968086

Type: Neutral
Formula: C₂₂H₁₉N₃O₂

SMILES:

o1nc(nc1CN(C(=O)c1c2c(ccc1)cccc2)CC)-c1ccccc1

InChI:

InChI=1/C22H19N3O2/c1-2-25(15-20-23-21(24-27-20)17-10-4-3-5-11-17)22(26)19-14-8-12-16-9-6-7-13-18(16)19/h3-14H,2,15H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=113.802 kcal/mol

Physical Properties
Molecular Weight: 357.413 g/mol	logS: -7.19686	SlogP: 4.8185	Reactive groups: 0

Topological Properties
Globularity: 0.113702	Sterimol/B1: 2.21601	Sterimol/B2: 4.23404	Sterimol/B3: 5.42342
Sterimol/B4: 7.87001	Sterimol/L: 17.5156

Surface and Volume Properties
Accessible surface: 619.233	Positive charged surface: 342.457	Negative charged surface: 269.972	Volume: 349
Hydrophobic surface: 526.146	Hydrophilic surface: 93.087

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