MMsINC Database Search


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MMsINC code: MMs01824554

Type: Neutral
Formula: C₂₂H₂₅N₃O₂

SMILES:

O(CC)c1ccc(\N=C/2\c3c(N(CN4CCCCC4)C\2=O)cccc3)cc1

InChI:

InChI=1/C22H25N3O2/c1-2-27-18-12-10-17(11-13-18)23-21-19-8-4-5-9-20(19)25(22(21)26)16-24-14-6-3-7-15-24/h4-5,8-13H,2-3,6-7,14-16H2,1H3/b23-21-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=93.5285 kcal/mol

Physical Properties
Molecular Weight: 363.461 g/mol	logS: -4.58849	SlogP: 3.9961	Reactive groups: 0

Topological Properties
Globularity: 0.0866429	Sterimol/B1: 3.00795	Sterimol/B2: 4.25127	Sterimol/B3: 4.52667
Sterimol/B4: 8.68728	Sterimol/L: 16.174

Surface and Volume Properties
Accessible surface: 650.493	Positive charged surface: 458.625	Negative charged surface: 191.868	Volume: 363.625
Hydrophobic surface: 587.676	Hydrophilic surface: 62.817

Pharmacophoric Properties
Hydrogen bond donors: 0	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.