MMsINC Database Search


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MMsINC code: MMs00619506

Type: Neutral
Formula: C₁₄H₁₆N₂

SMILES:

Nc1cccc(C)c1-c1c(cccc1N)C

InChI:

InChI=1/C14H16N2/c1-9-5-3-7-11(15)13(9)14-10(2)6-4-8-12(14)16/h3-8H,15-16H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=79.1192 kcal/mol

Physical Properties
Molecular Weight: 212.296 g/mol	logS: -4.20086	SlogP: 3.13484	Reactive groups: 0

Topological Properties
Globularity: 0.423378	Sterimol/B1: 2.37569	Sterimol/B2: 2.44257	Sterimol/B3: 5.44277
Sterimol/B4: 5.96544	Sterimol/L: 12.1569

Surface and Volume Properties
Accessible surface: 421.79	Positive charged surface: 266.72	Negative charged surface: 155.07	Volume: 224.875
Hydrophobic surface: 332.296	Hydrophilic surface: 89.494

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.