MMsINC Database Search


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MMsINC code: MMs00801593

Type: Ionized
Formula: C₂₂H₂₉N₂O₂+

SMILES:

O(CCCC[NH+]1CCN(CC1)C)c1ccc(cc1)C(=O)c1ccccc1

InChI:

InChI=1/C22H28N2O2/c1-23-14-16-24(17-15-23)13-5-6-18-26-21-11-9-20(10-12-21)22(25)19-7-3-2-4-8-19/h2-4,7-12H,5-6,13-18H2,1H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=105.196 kcal/mol

Physical Properties
Molecular Weight: 353.486 g/mol	logS: -3.83184	SlogP: 1.9069	Reactive groups: 0

Topological Properties
Globularity: 0.0262077	Sterimol/B1: 3.09888	Sterimol/B2: 3.6153	Sterimol/B3: 3.69565
Sterimol/B4: 4.76753	Sterimol/L: 23.7082

Surface and Volume Properties
Accessible surface: 696.513	Positive charged surface: 513.526	Negative charged surface: 182.987	Volume: 376.5
Hydrophobic surface: 632.768	Hydrophilic surface: 63.745

Pharmacophoric Properties
Hydrogen bond donors: 0	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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Parent related molecule:

MMs00801592
CHEMBRIDGE-ZINC04845243