MMsINC Database Search


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MMsINC code: MMs00601087

Type: Neutral
Formula: C₁₄H₁₃N₂+

SMILES:

[n+]12cc(n(c1cccc2)C)-c1ccccc1

InChI:

InChI=1/C14H13N2/c1-15-13(12-7-3-2-4-8-12)11-16-10-6-5-9-14(15)16/h2-11H,1H3/q+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=70.2358 kcal/mol

Physical Properties
Molecular Weight: 209.272 g/mol	logS: -3.87209	SlogP: 2.79	Reactive groups: 0

Topological Properties
Globularity: 0.0132813	Sterimol/B1: 2.06212	Sterimol/B2: 2.13457	Sterimol/B3: 2.6556
Sterimol/B4: 6.42861	Sterimol/L: 13.7615

Surface and Volume Properties
Accessible surface: 421.26	Positive charged surface: 287.583	Negative charged surface: 133.677	Volume: 217.25
Hydrophobic surface: 353.524	Hydrophilic surface: 67.736

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.