MMsINC Database Search


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MMsINC code: MMs03240838

Type: Ionized
Formula: C₁₄H₂₁N₂+

SMILES:

[NH+]1(CCCC1)C1CCN(c2c1cccc2)C

InChI:

InChI=1/C14H20N2/c1-15-11-8-14(16-9-4-5-10-16)12-6-2-3-7-13(12)15/h2-3,6-7,14H,4-5,8-11H2,1H3/p+1/t14-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=36.5714 kcal/mol

Physical Properties
Molecular Weight: 217.336 g/mol	logS: -2.06234	SlogP: 1.3418	Reactive groups: 0

Topological Properties
Globularity: 0.164565	Sterimol/B1: 2.71022	Sterimol/B2: 3.11099	Sterimol/B3: 4.22252
Sterimol/B4: 7.40988	Sterimol/L: 11.9732

Surface and Volume Properties
Accessible surface: 444.121	Positive charged surface: 360.941	Negative charged surface: 83.1799	Volume: 241.25
Hydrophobic surface: 419.278	Hydrophilic surface: 24.843

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 0	Acid groups: 0	Basic groups: 1
Chiral centers: 1

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

search links for this molecule:

Parent related molecule:

MMs03240837
PUBCHEM-ZINC05328860