MMsINC Database Search


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MMsINC code: MMs02426159

Type: Neutral
Formula: C₁₄H₁₇N₂+

SMILES:

[n+]1(cc(ccc1\C=C/c1[nH]ccc1)CC)C

InChI:

InChI=1/C14H16N2/c1-3-12-6-8-14(16(2)11-12)9-7-13-5-4-10-15-13/h4-11H,3H2,1-2H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=81.8176 kcal/mol

Physical Properties
Molecular Weight: 213.304 g/mol	logS: -1.66839	SlogP: 2.93117	Reactive groups: 0

Topological Properties
Globularity: 0.204962	Sterimol/B1: 3.54556	Sterimol/B2: 3.7796	Sterimol/B3: 4.20557
Sterimol/B4: 5.96522	Sterimol/L: 12.1421

Surface and Volume Properties
Accessible surface: 437.317	Positive charged surface: 295.259	Negative charged surface: 142.058	Volume: 230.625
Hydrophobic surface: 369.477	Hydrophilic surface: 67.84

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