MMsINC Database Search


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MMsINC code: MMs02343930

Type: Neutral
Formula: C₁₇H₂₇N₂O₂+

SMILES:

O(C(=O)N1CCCCC1)c1cc([N+](CC)(CC)C)ccc1

InChI:

InChI=1/C17H27N2O2/c1-4-19(3,5-2)15-10-9-11-16(14-15)21-17(20)18-12-7-6-8-13-18/h9-11,14H,4-8,12-13H2,1-3H3/q+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=83.7168 kcal/mol

Physical Properties
Molecular Weight: 291.415 g/mol	logS: -2.67187	SlogP: 3.6482	Reactive groups: 0

Topological Properties
Globularity: 0.0955124	Sterimol/B1: 2.87447	Sterimol/B2: 3.00047	Sterimol/B3: 5.23627
Sterimol/B4: 6.01001	Sterimol/L: 16.0823

Surface and Volume Properties
Accessible surface: 551.296	Positive charged surface: 427.079	Negative charged surface: 124.217	Volume: 305
Hydrophobic surface: 460.908	Hydrophilic surface: 90.388

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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Ions/Tautomers related molecules: no related molecules available.