MMsINC Database Search


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MMsINC code: MMs01852015

Type: Neutral
Formula: C₁₆H₂₁N₂+

SMILES:

[n+]1(cc(n2CCCc12)-c1ccccc1)CCCC

InChI:

InChI=1/C16H21N2/c1-2-3-11-17-13-15(14-8-5-4-6-9-14)18-12-7-10-16(17)18/h4-6,8-9,13H,2-3,7,10-12H2,1H3/q+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=58.4805 kcal/mol

Physical Properties
Molecular Weight: 241.358 g/mol	logS: -3.40957	SlogP: 3.72167	Reactive groups: 0

Topological Properties
Globularity: 0.057208	Sterimol/B1: 2.07647	Sterimol/B2: 3.80973	Sterimol/B3: 4.25424
Sterimol/B4: 7.11229	Sterimol/L: 15.4778

Surface and Volume Properties
Accessible surface: 507.177	Positive charged surface: 371.371	Negative charged surface: 135.807	Volume: 265.625
Hydrophobic surface: 448.152	Hydrophilic surface: 59.025

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.