MMsINC Database Search


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MMsINC code: MMs03337945

Type: Neutral
Formula: C₁₃H₁₉N₂+

SMILES:

[N+](C(C#N)c1ccccc1)(CC)(CC)C

InChI:

InChI=1/C13H19N2/c1-4-15(3,5-2)13(11-14)12-9-7-6-8-10-12/h6-10,13H,4-5H2,1-3H3/q+1/t13-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=100.766 kcal/mol

Physical Properties
Molecular Weight: 203.309 g/mol	logS: -2.15774	SlogP: 2.83318	Reactive groups: 0

Topological Properties
Globularity: 0.307462	Sterimol/B1: 2.44635	Sterimol/B2: 2.57207	Sterimol/B3: 5.04775
Sterimol/B4: 7.03578	Sterimol/L: 11.7298

Surface and Volume Properties
Accessible surface: 411.402	Positive charged surface: 257.609	Negative charged surface: 153.793	Volume: 224.5
Hydrophobic surface: 295.384	Hydrophilic surface: 116.018

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	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

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Ions/Tautomers related molecules: no related molecules available.