MMsINC Database Search


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MMsINC code: MMs02689358

Type: Neutral
Formula: C₁₄H₁₇N₂+

SMILES:

[n+]1(ccc(N)cc1)CCCc1ccccc1

InChI:

InChI=1/C14H16N2/c15-14-8-11-16(12-9-14)10-4-7-13-5-2-1-3-6-13/h1-3,5-6,8-9,11-12,15H,4,7,10H2/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=52.3882 kcal/mol

Physical Properties
Molecular Weight: 213.304 g/mol	logS: -1.74838	SlogP: 2.45547	Reactive groups: 0

Topological Properties
Globularity: 0.10271	Sterimol/B1: 2.16789	Sterimol/B2: 3.62934	Sterimol/B3: 3.62997
Sterimol/B4: 4.96592	Sterimol/L: 14.846

Surface and Volume Properties
Accessible surface: 472.081	Positive charged surface: 325.765	Negative charged surface: 146.315	Volume: 234
Hydrophobic surface: 377.721	Hydrophilic surface: 94.36

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.