MMsINC Database Search


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MMsINC code: MMs02656744

Type: Neutral
Formula: C₁₃H₁₅N₂+

SMILES:

[n+]1(cnc(cc1C)C)Cc1ccccc1

InChI:

InChI=1/C13H15N2/c1-11-8-12(2)15(10-14-11)9-13-6-4-3-5-7-13/h3-8,10H,9H2,1-2H3/q+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=60.6299 kcal/mol

Physical Properties
Molecular Weight: 199.277 g/mol	logS: -2.55204	SlogP: 2.30064	Reactive groups: 0

Topological Properties
Globularity: 0.159202	Sterimol/B1: 2.44367	Sterimol/B2: 3.14681	Sterimol/B3: 4.85145
Sterimol/B4: 5.34444	Sterimol/L: 12.7222

Surface and Volume Properties
Accessible surface: 421.228	Positive charged surface: 272.967	Negative charged surface: 148.261	Volume: 213
Hydrophobic surface: 372.66	Hydrophilic surface: 48.568

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	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.