MMsINC Database Search


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MMsINC code: MMs03030013

Type: Neutral
Formula: C₁₅H₂₈N₂+2

SMILES:

[N+](CCc1[n+](cccc1)CC)(CC)(CC)CC

InChI:

InChI=1/C15H28N2/c1-5-16-13-10-9-11-15(16)12-14-17(6-2,7-3)8-4/h9-11,13H,5-8,12,14H2,1-4H3/q+2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=123.733 kcal/mol

Physical Properties
Molecular Weight: 236.403 g/mol	logS: -1.26066	SlogP: 2.67937	Reactive groups: 0

Topological Properties
Globularity: 0.130262	Sterimol/B1: 2.26673	Sterimol/B2: 2.58041	Sterimol/B3: 4.50455
Sterimol/B4: 7.14242	Sterimol/L: 13.238

Surface and Volume Properties
Accessible surface: 471.135	Positive charged surface: 345.08	Negative charged surface: 126.055	Volume: 273.75
Hydrophobic surface: 355.039	Hydrophilic surface: 116.096

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.