MMsINC Database Search


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MMsINC code: MMs03252189

Type: Neutral
Formula: C₁₃H₁₅N₂+

SMILES:

[n+]1(ccc(cc1N)C)Cc1ccccc1

InChI:

InChI=1/C13H14N2/c1-11-7-8-15(13(14)9-11)10-12-5-3-2-4-6-12/h2-9,14H,10H2,1H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=65.7451 kcal/mol

Physical Properties
Molecular Weight: 199.277 g/mol	logS: -2.27032	SlogP: 2.17942	Reactive groups: 0

Topological Properties
Globularity: 0.149922	Sterimol/B1: 2.54579	Sterimol/B2: 3.608	Sterimol/B3: 4.63277
Sterimol/B4: 4.83684	Sterimol/L: 12.5439

Surface and Volume Properties
Accessible surface: 427.403	Positive charged surface: 273.201	Negative charged surface: 154.202	Volume: 213
Hydrophobic surface: 358.81	Hydrophilic surface: 68.593

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.