MMsINC Database Search


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MMsINC code: MMs02620950

Type: Neutral
Formula: C₁₃H₁₃N₂+

SMILES:

[n+]1(c2[nH]c3c(c2c(cc1)C)cccc3)C

InChI:

InChI=1/C13H12N2/c1-9-7-8-15(2)13-12(9)10-5-3-4-6-11(10)14-13/h3-8H,1-2H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=56.0475 kcal/mol

Physical Properties
Molecular Weight: 197.261 g/mol	logS: -4.31648	SlogP: 2.81322	Reactive groups: 0

Topological Properties
Globularity: 0.0173939	Sterimol/B1: 2.22458	Sterimol/B2: 2.5123	Sterimol/B3: 2.51727
Sterimol/B4: 7.42154	Sterimol/L: 11.6488

Surface and Volume Properties
Accessible surface: 405.072	Positive charged surface: 271.761	Negative charged surface: 121.389	Volume: 207.5
Hydrophobic surface: 349.426	Hydrophilic surface: 55.646

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.