MMsINC Database Search


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MMsINC code: MMs02222487

Type: Neutral
Formula: C₂₄H₃₄N₂O₂+2

SMILES:

O=C(CCCCCCC(=O)C[n+]1c(cccc1C)C)C[n+]1c(cccc1C)C

InChI:

InChI=1/C24H34N2O2/c1-19-11-9-12-20(2)25(19)17-23(27)15-7-5-6-8-16-24(28)18-26-21(3)13-10-14-22(26)4/h9-14H,5-8,15-18H2,1-4H3/q+2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=113.303 kcal/mol

Physical Properties
Molecular Weight: 382.548 g/mol	logS: -3.51626	SlogP: 4.20708	Reactive groups: 1

Topological Properties
Globularity: 0.0287905	Sterimol/B1: 2.32265	Sterimol/B2: 2.89081	Sterimol/B3: 3.91595
Sterimol/B4: 7.14529	Sterimol/L: 22.7443

Surface and Volume Properties
Accessible surface: 739.036	Positive charged surface: 502.428	Negative charged surface: 236.607	Volume: 412.125
Hydrophobic surface: 677.748	Hydrophilic surface: 61.288

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.