MMsINC Database Search


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MMsINC code: MMs03434131

Type: Neutral
Formula: C₂₂H₂₃N₂O+

SMILES:

O(Cc1[n+](c2c([nH]1)cccc2)CCCC)c1c2c(ccc1)cccc2

InChI:

InChI=1/C22H22N2O/c1-2-3-15-24-20-13-7-6-12-19(20)23-22(24)16-25-21-14-8-10-17-9-4-5-11-18(17)21/h4-14H,2-3,15-16H2,1H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=83.5078 kcal/mol

Physical Properties
Molecular Weight: 331.439 g/mol	logS: -6.24638	SlogP: 5.5205	Reactive groups: 0

Topological Properties
Globularity: 0.0366263	Sterimol/B1: 2.08346	Sterimol/B2: 2.46421	Sterimol/B3: 4.25316
Sterimol/B4: 10.413	Sterimol/L: 16.0727

Surface and Volume Properties
Accessible surface: 620.699	Positive charged surface: 386.832	Negative charged surface: 224.073	Volume: 342.625
Hydrophobic surface: 547.809	Hydrophilic surface: 72.89

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.