MMsINC Database Search


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MMsINC code: MMs02304819

Type: Neutral
Formula: C₂₃H₂₄N₂+2

SMILES:

[n+]1(cc2c(cc1C)cccc2)CCC[n+]1cc2c(cc1C)cccc2

InChI:

InChI=1/C23H24N2/c1-18-14-20-8-3-5-10-22(20)16-24(18)12-7-13-25-17-23-11-6-4-9-21(23)15-19(25)2/h3-6,8-11,14-17H,7,12-13H2,1-2H3/q+2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=123.639 kcal/mol

Physical Properties
Molecular Weight: 328.459 g/mol	logS: -4.98649	SlogP: 4.80794	Reactive groups: 0

Topological Properties
Globularity: 0.0965004	Sterimol/B1: 2.43676	Sterimol/B2: 3.08402	Sterimol/B3: 4.6889
Sterimol/B4: 7.51348	Sterimol/L: 17.8258

Surface and Volume Properties
Accessible surface: 604.747	Positive charged surface: 376.685	Negative charged surface: 207.923	Volume: 347.25
Hydrophobic surface: 560.075	Hydrophilic surface: 44.672

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