MMsINC Database Search


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MMsINC code: MMs01382559

Type: Neutral
Formula: C₂₂H₂₃N₃O₄

SMILES:

o1c2c(nc1N1CCC(CC1)C(OCC(=O)Nc1ccc(cc1)C)=O)cccc2

InChI:

InChI=1/C22H23N3O4/c1-15-6-8-17(9-7-15)23-20(26)14-28-21(27)16-10-12-25(13-11-16)22-24-18-4-2-3-5-19(18)29-22/h2-9,16H,10-14H2,1H3,(H,23,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=105.369 kcal/mol

Physical Properties
Molecular Weight: 393.443 g/mol	logS: -5.73142	SlogP: 3.53452	Reactive groups: 0

Topological Properties
Globularity: 0.0232528	Sterimol/B1: 2.4249	Sterimol/B2: 2.88572	Sterimol/B3: 3.79835
Sterimol/B4: 7.09105	Sterimol/L: 23.2625

Surface and Volume Properties
Accessible surface: 704.46	Positive charged surface: 466.289	Negative charged surface: 238.171	Volume: 373.625
Hydrophobic surface: 577.388	Hydrophilic surface: 127.072

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.