MMsINC Database Search


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MMsINC code: MMs02304798

Type: Neutral
Formula: C₂₁H₂₀N₂+2

SMILES:

[n+]1(c2c(cccc2)ccc1)CCC[n+]1c2c(cccc2)ccc1

InChI:

InChI=1/C21H20N2/c1-3-12-20-18(8-1)10-5-14-22(20)16-7-17-23-15-6-11-19-9-2-4-13-21(19)23/h1-6,8-15H,7,16-17H2/q+2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=115.273 kcal/mol

Physical Properties
Molecular Weight: 300.405 g/mol	logS: -4.29731	SlogP: 4.1911	Reactive groups: 0

Topological Properties
Globularity: 0.0891756	Sterimol/B1: 2.43302	Sterimol/B2: 3.41454	Sterimol/B3: 4.4053
Sterimol/B4: 7.02627	Sterimol/L: 14.8946

Surface and Volume Properties
Accessible surface: 560.576	Positive charged surface: 344.878	Negative charged surface: 205.021	Volume: 314.5
Hydrophobic surface: 511.124	Hydrophilic surface: 49.452

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.