MMsINC Database Search


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MMsINC code: MMs03147964

Type: Neutral
Formula: C₁₃H₁₅N₂+

SMILES:

[n+]1(ccccc1\C=C\c1cc[nH]c1)CC

InChI:

InChI=1/C13H14N2/c1-2-15-10-4-3-5-13(15)7-6-12-8-9-14-11-12/h3-11H,2H2,1H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=56.3993 kcal/mol

Physical Properties
Molecular Weight: 199.277 g/mol	logS: -1.16699	SlogP: 2.7589	Reactive groups: 0

Topological Properties
Globularity: 0.0369267	Sterimol/B1: 2.11542	Sterimol/B2: 2.54533	Sterimol/B3: 3.48678
Sterimol/B4: 7.25349	Sterimol/L: 13.6702

Surface and Volume Properties
Accessible surface: 435.322	Positive charged surface: 266.715	Negative charged surface: 168.606	Volume: 216.625
Hydrophobic surface: 309.299	Hydrophilic surface: 126.023

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.