MMsINC Database Search


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MMsINC code: MMs02828297

Type: Ionized
Formula: C₂₂H₃₃N₂O+

SMILES:

O(CCC[NH+]1CCCCC1)CCn1c2CCCCc2c2c1cccc2

InChI:

InChI=1/C22H32N2O/c1-6-13-23(14-7-1)15-8-17-25-18-16-24-21-11-4-2-9-19(21)20-10-3-5-12-22(20)24/h2,4,9,11H,1,3,5-8,10,12-18H2/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=37.1133 kcal/mol

Physical Properties
Molecular Weight: 341.519 g/mol	logS: -3.62966	SlogP: 3.26194	Reactive groups: 0

Topological Properties
Globularity: 0.0325483	Sterimol/B1: 2.94398	Sterimol/B2: 2.9578	Sterimol/B3: 4.02863
Sterimol/B4: 9.01005	Sterimol/L: 19.2834

Surface and Volume Properties
Accessible surface: 675.362	Positive charged surface: 541.716	Negative charged surface: 128.078	Volume: 372.625
Hydrophobic surface: 641.968	Hydrophilic surface: 33.394

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	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:

MMs02828296
PUBCHEM-ZINC01856467