MMsINC Database Search


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MMsINC code: MMs02302502

Type: Neutral
Formula: C₁₈H₂₆N₂+2

SMILES:

[n+]1(ccccc1C)C(CCC([n+]1ccccc1C)C)C

InChI:

InChI=1/C18H26N2/c1-15-9-5-7-13-19(15)17(3)11-12-18(4)20-14-8-6-10-16(20)2/h5-10,13-14,17-18H,11-12H2,1-4H3/q+2/t17-,18+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=112.333 kcal/mol

Physical Properties
Molecular Weight: 270.42 g/mol	logS: -2.08692	SlogP: 3.67184	Reactive groups: 0

Topological Properties
Globularity: 0.10411	Sterimol/B1: 2.16542	Sterimol/B2: 4.30581	Sterimol/B3: 4.33056
Sterimol/B4: 6.6132	Sterimol/L: 16.0199

Surface and Volume Properties
Accessible surface: 548.551	Positive charged surface: 356.817	Negative charged surface: 191.734	Volume: 304
Hydrophobic surface: 486.277	Hydrophilic surface: 62.274

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 0	Acid groups: 0	Basic groups: 2
Chiral centers: 2

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.