MMsINC Database Search


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MMsINC code: MMs01343869

Type: Neutral
Formula: C₂₂H₁₉N₃O₂

SMILES:

O(C(=O)c1c2c(nc(c1)-c1ccccc1)n(nc2C)-c1ccccc1)CC

InChI:

InChI=1/C22H19N3O2/c1-3-27-22(26)18-14-19(16-10-6-4-7-11-16)23-21-20(18)15(2)24-25(21)17-12-8-5-9-13-17/h4-14H,3H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=116.829 kcal/mol

Physical Properties
Molecular Weight: 357.413 g/mol	logS: -6.7819	SlogP: 4.57262	Reactive groups: 0

Topological Properties
Globularity: 0.0305831	Sterimol/B1: 2.54033	Sterimol/B2: 3.80016	Sterimol/B3: 5.68974
Sterimol/B4: 8.67789	Sterimol/L: 17.2177

Surface and Volume Properties
Accessible surface: 631.444	Positive charged surface: 363.494	Negative charged surface: 257.196	Volume: 349.75
Hydrophobic surface: 565.701	Hydrophilic surface: 65.743

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.