MMsINC Database Search


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MMsINC code: MMs01527177

Type: Neutral
Formula: C₁₄H₁₆N₂

SMILES:

N(CCc1ccccc1)c1ccc(N)cc1

InChI:

InChI=1/C14H16N2/c15-13-6-8-14(9-7-13)16-11-10-12-4-2-1-3-5-12/h1-9,16H,10-11,15H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=57.7822 kcal/mol

Physical Properties
Molecular Weight: 212.296 g/mol	logS: -2.73159	SlogP: 2.92337	Reactive groups: 0

Topological Properties
Globularity: 0.0597816	Sterimol/B1: 2.92406	Sterimol/B2: 3.61714	Sterimol/B3: 3.61893
Sterimol/B4: 4.96967	Sterimol/L: 15.4875

Surface and Volume Properties
Accessible surface: 469.387	Positive charged surface: 294.534	Negative charged surface: 174.853	Volume: 229.625
Hydrophobic surface: 388.916	Hydrophilic surface: 80.471

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 0	Acid groups: 0	Basic groups: 0
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.