MMsINC Database Search


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MMsINC code: MMs00832614

Type: Neutral
Formula: C₁₇H₂₅N₂+

SMILES:

[nH+]1c2c(n(CCC3CCCCC3)c1CC)cccc2

InChI:

InChI=1/C17H24N2/c1-2-17-18-15-10-6-7-11-16(15)19(17)13-12-14-8-4-3-5-9-14/h6-7,10-11,14H,2-5,8-9,12-13H2,1H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=20.2091 kcal/mol

Physical Properties
Molecular Weight: 257.401 g/mol	logS: -4.8713	SlogP: 4.25457	Reactive groups: 0

Topological Properties
Globularity: 0.0946178	Sterimol/B1: 2.53333	Sterimol/B2: 3.16507	Sterimol/B3: 3.78844
Sterimol/B4: 9.09481	Sterimol/L: 14.7423

Surface and Volume Properties
Accessible surface: 524.267	Positive charged surface: 391.303	Negative charged surface: 132.965	Volume: 289.125
Hydrophobic surface: 456.184	Hydrophilic surface: 68.083

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

MMs00832615
CHEMDIV-ZINC00099300