MMsINC Database Search


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MMsINC code: MMs02840692

Type: Ionized
Formula: C₁₅H₂₆N₂+2

SMILES:

[N+](CCC[NH+]1CCc2c(C1)cccc2)(C)(C)C

InChI:

InChI=1/C15H25N2/c1-17(2,3)12-6-10-16-11-9-14-7-4-5-8-15(14)13-16/h4-5,7-8H,6,9-13H2,1-3H3/q+1/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=59.9687 kcal/mol

Physical Properties
Molecular Weight: 234.387 g/mol	logS: -1.38509	SlogP: 0.99027	Reactive groups: 0

Topological Properties
Globularity: 0.064229	Sterimol/B1: 1.969	Sterimol/B2: 4.38096	Sterimol/B3: 4.68775
Sterimol/B4: 4.86256	Sterimol/L: 15.8258

Surface and Volume Properties
Accessible surface: 505.603	Positive charged surface: 424.409	Negative charged surface: 81.1937	Volume: 272.5
Hydrophobic surface: 430.461	Hydrophilic surface: 75.142

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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Parent related molecule:

MMs02840691
PUBCHEM-ZINC01998279