MMsINC Database Search


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MMsINC code: MMs02299345

Type: Neutral
Formula: C₁₄H₁₆N₂+2

SMILES:

[n+]12c(CC[n+]3c(CC1)cccc3)cccc2

InChI:

InChI=1/C14H16N2/c1-3-9-15-12-8-14-6-2-4-10-16(14)11-7-13(15)5-1/h1-6,9-10H,7-8,11-12H2/q+2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=127.477 kcal/mol

Physical Properties
Molecular Weight: 212.296 g/mol	logS: -0.92692	SlogP: 1.59314	Reactive groups: 0

Topological Properties
Globularity: 0.112211	Sterimol/B1: 2.38321	Sterimol/B2: 3.2037	Sterimol/B3: 4.10665
Sterimol/B4: 4.59265	Sterimol/L: 12.7152

Surface and Volume Properties
Accessible surface: 431.467	Positive charged surface: 310.978	Negative charged surface: 120.489	Volume: 221.375
Hydrophobic surface: 380.097	Hydrophilic surface: 51.37

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.