MMsINC Database Search


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MMsINC code: MMs00686911

Type: Ionized
Formula: C₂₂H₃₂N₂O₂+2

SMILES:

O(C)c1cc(OC)ccc1C[NH+]1CC[NH+](CC1)CCCc1ccccc1

InChI:

InChI=1/C22H30N2O2/c1-25-21-11-10-20(22(17-21)26-2)18-24-15-13-23(14-16-24)12-6-9-19-7-4-3-5-8-19/h3-5,7-8,10-11,17H,6,9,12-16,18H2,1-2H3/p+2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=121.959 kcal/mol

Physical Properties
Molecular Weight: 356.51 g/mol	logS: -3.38618	SlogP: 0.88637	Reactive groups: 0

Topological Properties
Globularity: 0.0779048	Sterimol/B1: 2.39939	Sterimol/B2: 3.73495	Sterimol/B3: 6.19833
Sterimol/B4: 6.54006	Sterimol/L: 20.0689

Surface and Volume Properties
Accessible surface: 692.348	Positive charged surface: 550.575	Negative charged surface: 141.773	Volume: 387.125
Hydrophobic surface: 643.391	Hydrophilic surface: 48.957

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

MMs00686910
CHEMBRIDGE-ZINC01202114