MMsINC Database Search


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MMsINC code: MMs03319510

Type: Neutral
Formula: C₂₂H₃₄N₂O₂+2

SMILES:

O(CC#CC[N+](CC)(C)C)c1ccccc1OCC#CC[N+](CC)(C)C

InChI:

InChI=1/C22H34N2O2/c1-7-23(3,4)17-11-13-19-25-21-15-9-10-16-22(21)26-20-14-12-18-24(5,6)8-2/h9-10,15-16H,7-8,17-20H2,1-6H3/q+2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=112.031 kcal/mol

Physical Properties
Molecular Weight: 358.526 g/mol	logS: -3.53156	SlogP: 2.64362	Reactive groups: 0

Topological Properties
Globularity: 0.0273618	Sterimol/B1: 2.49183	Sterimol/B2: 3.5735	Sterimol/B3: 3.5755
Sterimol/B4: 10.9177	Sterimol/L: 19.8198

Surface and Volume Properties
Accessible surface: 736.333	Positive charged surface: 566.323	Negative charged surface: 170.009	Volume: 394.625
Hydrophobic surface: 529.086	Hydrophilic surface: 207.247

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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Ions/Tautomers related molecules: no related molecules available.