MMsINC Database Search


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MMsINC code: MMs01140967

Type: Neutral
Formula: C₂₂H₂₃N₃O₃

SMILES:

O(C)c1cc(ccc1)-c1nn(c(c1)C(=O)N1CCCC1)-c1ccc(OC)cc1

InChI:

InChI=1/C22H23N3O3/c1-27-18-10-8-17(9-11-18)25-21(22(26)24-12-3-4-13-24)15-20(23-25)16-6-5-7-19(14-16)28-2/h5-11,14-15H,3-4,12-13H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=121.673 kcal/mol

Physical Properties
Molecular Weight: 377.444 g/mol	logS: -4.78017	SlogP: 3.7925	Reactive groups: 0

Topological Properties
Globularity: 0.0350784	Sterimol/B1: 2.26031	Sterimol/B2: 2.56183	Sterimol/B3: 3.82105
Sterimol/B4: 11.0924	Sterimol/L: 17.3476

Surface and Volume Properties
Accessible surface: 661.98	Positive charged surface: 473.1	Negative charged surface: 188.88	Volume: 367.625
Hydrophobic surface: 602.634	Hydrophilic surface: 59.346

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.