MMsINC Database Search


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MMsINC code: MMs03522800

Type: Neutral
Formula: C₁₁H₁₃N₂+

SMILES:

[n+]1(c2c(cccc2)c(N)cc1C)C

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=79.2151 kcal/mol

Physical Properties
Molecular Weight: 173.239 g/mol	logS: -1.87731	SlogP: 1.91412	Reactive groups: 0

Topological Properties
Globularity: 0.0234232	Sterimol/B1: 2.10083	Sterimol/B2: 2.50682	Sterimol/B3: 4.71318
Sterimol/B4: 4.71529	Sterimol/L: 10.8351

Surface and Volume Properties
Accessible surface: 365.032	Positive charged surface: 248.342	Negative charged surface: 111.734	Volume: 180.625
Hydrophobic surface: 279.674	Hydrophilic surface: 85.358

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.