MMsINC Database Search


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MMsINC code: MMs02149137

Type: Neutral
Formula: C₂₂H₂₅N₃O₃

SMILES:

O(CC)c1ccccc1N1CCN(CC1)C(=O)c1[nH]c2c(c1)cc(OC)cc2

InChI:

InChI=1/C22H25N3O3/c1-3-28-21-7-5-4-6-20(21)24-10-12-25(13-11-24)22(26)19-15-16-14-17(27-2)8-9-18(16)23-19/h4-9,14-15,23H,3,10-13H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=175.388 kcal/mol

Physical Properties
Molecular Weight: 379.46 g/mol	logS: -4.1664	SlogP: 3.5376	Reactive groups: 0

Topological Properties
Globularity: 0.102734	Sterimol/B1: 2.13367	Sterimol/B2: 3.46559	Sterimol/B3: 5.96754
Sterimol/B4: 7.21344	Sterimol/L: 19.2177

Surface and Volume Properties
Accessible surface: 678.694	Positive charged surface: 470.78	Negative charged surface: 202.976	Volume: 369.5
Hydrophobic surface: 582.409	Hydrophilic surface: 96.285

Pharmacophoric Properties
Hydrogen bond donors: 1	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.