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MMsINC code: MMs00845682

Type: Neutral
Formula: C₁₅H₁₉N₂+

SMILES:

[nH+]1cc(n2CCCCCc12)-c1ccc(cc1)C

InChI:

InChI=1/C15H18N2/c1-12-6-8-13(9-7-12)14-11-16-15-5-3-2-4-10-17(14)15/h6-9,11H,2-5,10H2,1H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=38.0449 kcal/mol

Physical Properties
Molecular Weight: 227.331 g/mol	logS: -3.34882	SlogP: 3.27039	Reactive groups: 0

Topological Properties
Globularity: 0.0822013	Sterimol/B1: 3.24367	Sterimol/B2: 3.28254	Sterimol/B3: 3.46901
Sterimol/B4: 5.64643	Sterimol/L: 14.1129

Surface and Volume Properties
Accessible surface: 466.779	Positive charged surface: 355.348	Negative charged surface: 111.432	Volume: 245.5
Hydrophobic surface: 408.025	Hydrophilic surface: 58.754

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

MMs00845683
CHEMDIV-ZINC00245556