MMsINC Database Search


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MMsINC code: MMs02313734

Type: Neutral
Formula: C₁₇H₂₀N₂+2

SMILES:

[n+]1(ccc(cc1)C=C)CCC[n+]1ccc(cc1)C=C

InChI:

InChI=1/C17H20N2/c1-3-16-6-12-18(13-7-16)10-5-11-19-14-8-17(4-2)9-15-19/h3-4,6-9,12-15H,1-2,5,10-11H2/q+2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=86.4868 kcal/mol

Physical Properties
Molecular Weight: 252.361 g/mol	logS: -2.79733	SlogP: 3.1707	Reactive groups: 0

Topological Properties
Globularity: 0.0931186	Sterimol/B1: 2.11075	Sterimol/B2: 3.27316	Sterimol/B3: 4.63164
Sterimol/B4: 5.78015	Sterimol/L: 17.714

Surface and Volume Properties
Accessible surface: 543.667	Positive charged surface: 364.834	Negative charged surface: 178.834	Volume: 280
Hydrophobic surface: 401.235	Hydrophilic surface: 142.432

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.