MMsINC Database Search


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MMsINC code: MMs00827108

Type: Neutral
Formula: C₂₂H₂₅N₃O₃

SMILES:

O1CCN(CC1)c1ccc(NC2CC(=O)N(Cc3ccc(cc3)C)C2=O)cc1

InChI:

InChI=1/C22H25N3O3/c1-16-2-4-17(5-3-16)15-25-21(26)14-20(22(25)27)23-18-6-8-19(9-7-18)24-10-12-28-13-11-24/h2-9,20,23H,10-15H2,1H3/t20-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=141.681 kcal/mol

Physical Properties
Molecular Weight: 379.46 g/mol	logS: -4.1267	SlogP: 2.83762	Reactive groups: 0

Topological Properties
Globularity: 0.0763548	Sterimol/B1: 2.2551	Sterimol/B2: 3.5829	Sterimol/B3: 4.40137
Sterimol/B4: 8.94322	Sterimol/L: 17.9919

Surface and Volume Properties
Accessible surface: 659.962	Positive charged surface: 451.648	Negative charged surface: 208.313	Volume: 372.25
Hydrophobic surface: 551.862	Hydrophilic surface: 108.1

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.