MMsINC Database Search


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MMsINC code: MMs02758641

Type: Neutral
Formula: C₂₄H₁₈N+

SMILES:

[n+]12c3c(CCCc3ccc1)c1c3c(c4c(c1c2)cccc4)cccc3

InChI:

InChI=1/C24H18N/c1-2-11-19-17(9-1)18-10-3-4-12-20(18)23-21-13-5-7-16-8-6-14-25(24(16)21)15-22(19)23/h1-4,6,8-12,14-15H,5,7,13H2/q+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=143.134 kcal/mol

Physical Properties
Molecular Weight: 320.415 g/mol	logS: -7.79782	SlogP: 5.37354	Reactive groups: 0

Topological Properties
Globularity: 0.0228692	Sterimol/B1: 2.82113	Sterimol/B2: 3.11643	Sterimol/B3: 3.52292
Sterimol/B4: 8.23951	Sterimol/L: 14.154

Surface and Volume Properties
Accessible surface: 527.526	Positive charged surface: 304.996	Negative charged surface: 190.234	Volume: 320.375
Hydrophobic surface: 493.624	Hydrophilic surface: 33.902

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

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Ions/Tautomers related molecules: no related molecules available.