MMsINC Database Search


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MMsINC code: MMs00289205

Type: Ionized
Formula: C₂₂H₂₉N₂O₂+

SMILES:

O(CCCNC(=O)c1ccc(cc1)C[NH+]1CCc2c(C1)cccc2)CC

InChI:

InChI=1/C22H28N2O2/c1-2-26-15-5-13-23-22(25)20-10-8-18(9-11-20)16-24-14-12-19-6-3-4-7-21(19)17-24/h3-4,6-11H,2,5,12-17H2,1H3,(H,23,25)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=54.322 kcal/mol

Physical Properties
Molecular Weight: 353.486 g/mol	logS: -4.00146	SlogP: 2.51697	Reactive groups: 0

Topological Properties
Globularity: 0.036039	Sterimol/B1: 3.07766	Sterimol/B2: 4.18983	Sterimol/B3: 4.40223
Sterimol/B4: 6.77567	Sterimol/L: 21.277

Surface and Volume Properties
Accessible surface: 698.38	Positive charged surface: 502.255	Negative charged surface: 196.125	Volume: 375.125
Hydrophobic surface: 606.49	Hydrophilic surface: 91.89

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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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Parent related molecule:

MMs00289204
ASINEX-ZINC03628528