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ENAMINE-ZINC05563365

MMsINC code: MMs01623707

Type: Neutral
Formula: C₂₂H₂₈N₃O₃+

SMILES:

O1CC[NH+](CC1)Cc1ccc(cc1)C(=O)Nc1ccccc1C(=O)NC(C)C

InChI:

InChI=1/C22H27N3O3/c1-16(2)23-22(27)19-5-3-4-6-20(19)24-21(26)18-9-7-17(8-10-18)15-25-11-13-28-14-12-25/h3-10,16H,11-15H2,1-2H3,(H,23,27)(H,24,26)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=85.1805 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 382.484 g/mol	logS: -4.29396	SlogP: 1.7586	Reactive groups: 0

Topological Properties
Globularity: 0.0587554	Sterimol/B1: 2.55163	Sterimol/B2: 2.77235	Sterimol/B3: 5.05832
Sterimol/B4: 9.64749	Sterimol/L: 17.5344

Surface and Volume Properties
Accessible surface: 693.88	Positive charged surface: 497.079	Negative charged surface: 196.801	Volume: 387.875
Hydrophobic surface: 564.092	Hydrophilic surface: 129.788

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 1
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

MMs01623708
ENAMINE-ZINC05563365