MMsINC Database Search


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MMsINC code: MMs01999875

Type: Neutral
Formula: C₁₄H₂₁N₂+

SMILES:

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

InChI:

InChI=1/C14H20N2/c1-3-5-8-11-16-13-10-7-6-9-12(13)15-14(16)4-2/h6-7,9-10H,3-5,8,11H2,1-2H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=13.2457 kcal/mol

Physical Properties
Molecular Weight: 217.336 g/mol	logS: -3.42768	SlogP: 3.47437	Reactive groups: 0

Topological Properties
Globularity: 0.0780351	Sterimol/B1: 2.90775	Sterimol/B2: 3.3318	Sterimol/B3: 4.8171
Sterimol/B4: 6.80067	Sterimol/L: 13.964

Surface and Volume Properties
Accessible surface: 492.042	Positive charged surface: 355.685	Negative charged surface: 136.357	Volume: 247.125
Hydrophobic surface: 403.062	Hydrophilic surface: 88.98

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

MMs01999876
IFLAB-ZINC02713276