MMsINC Database Search


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MMsINC code: MMs00662629

Type: Neutral
Formula: C₂₂H₁₉N₃O₂

SMILES:

o1c2ncnc(N3CCOCC3)c2c(c1-c1ccccc1)-c1ccccc1

InChI:

InChI=1/C22H19N3O2/c1-3-7-16(8-4-1)18-19-21(25-11-13-26-14-12-25)23-15-24-22(19)27-20(18)17-9-5-2-6-10-17/h1-10,15H,11-14H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=132.961 kcal/mol

Physical Properties
Molecular Weight: 357.413 g/mol	logS: -7.84928	SlogP: 4.3934	Reactive groups: 0

Topological Properties
Globularity: 0.127007	Sterimol/B1: 2.556	Sterimol/B2: 3.48418	Sterimol/B3: 3.77892
Sterimol/B4: 9.8576	Sterimol/L: 14.7298

Surface and Volume Properties
Accessible surface: 567.598	Positive charged surface: 403.433	Negative charged surface: 161.074	Volume: 344.875
Hydrophobic surface: 461.991	Hydrophilic surface: 105.607

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.