MMsINC Database Search


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MMsINC code: MMs02340420

Type: Neutral
Formula: C₁₁H₁₃N₂+

SMILES:

[N+](=Cc1c2c([nH]c1)cccc2)(C)C

InChI:

InChI=1/C11H12N2/c1-13(2)8-9-7-12-11-6-4-3-5-10(9)11/h3-8H,1-2H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=80.9071 kcal/mol

Physical Properties
Molecular Weight: 173.239 g/mol	logS: -1.64528	SlogP: 1.8589	Reactive groups: 0

Topological Properties
Globularity: 0.0154277	Sterimol/B1: 2.35003	Sterimol/B2: 2.444	Sterimol/B3: 3.05894
Sterimol/B4: 5.10992	Sterimol/L: 12.6635

Surface and Volume Properties
Accessible surface: 388.172	Positive charged surface: 276.368	Negative charged surface: 105.832	Volume: 185.125
Hydrophobic surface: 331.874	Hydrophilic surface: 56.298

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.