MMsINC Database Search


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MMsINC code: MMs00003181

Type: Neutral
Formula: C₁₄H₁₆N₂

SMILES:

Nc1ccc(cc1)CCc1ccc(N)cc1

InChI:

InChI=1/C14H16N2/c15-13-7-3-11(4-8-13)1-2-12-5-9-14(16)10-6-12/h3-10H,1-2,15-16H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=56.2642 kcal/mol

Physical Properties
Molecular Weight: 212.296 g/mol	logS: -3.31794	SlogP: 2.63614	Reactive groups: 0

Topological Properties
Globularity: 0.019287	Sterimol/B1: 2.40275	Sterimol/B2: 2.42421	Sterimol/B3: 3.04135
Sterimol/B4: 4.82284	Sterimol/L: 15.8193

Surface and Volume Properties
Accessible surface: 458.513	Positive charged surface: 295.191	Negative charged surface: 163.322	Volume: 227.125
Hydrophobic surface: 334.137	Hydrophilic surface: 124.376

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.