MMsINC Database Search


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MMsINC code: MMs00115343

Type: Neutral
Formula: C₁₄H₁₃N₂+

SMILES:

[n+]1(c2c(ccc3c2nccc3)ccc1)CC

InChI:

InChI=1/C14H13N2/c1-2-16-10-4-6-12-8-7-11-5-3-9-15-13(11)14(12)16/h3-10H,2H2,1H3/q+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=84.1296 kcal/mol

Physical Properties
Molecular Weight: 209.272 g/mol	logS: -2.75879	SlogP: 2.9618	Reactive groups: 0

Topological Properties
Globularity: 0.0571752	Sterimol/B1: 2.14667	Sterimol/B2: 2.50365	Sterimol/B3: 3.5088
Sterimol/B4: 7.80693	Sterimol/L: 11.9317

Surface and Volume Properties
Accessible surface: 411.826	Positive charged surface: 271.848	Negative charged surface: 127.911	Volume: 214.5
Hydrophobic surface: 359.552	Hydrophilic surface: 52.274

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.