MMsINC Database Search


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MMsINC code: MMs03407605

Type: Neutral
Formula: C₁₆H₁₆N₂

SMILES:

n1c2c(cccc2)c(NCCC)c2c1cccc2

InChI:

InChI=1/C16H16N2/c1-2-11-17-16-12-7-3-5-9-14(12)18-15-10-6-4-8-13(15)16/h3-10H,2,11H2,1H3,(H,17,18)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=106.56 kcal/mol

Physical Properties
Molecular Weight: 236.318 g/mol	logS: -4.14554	SlogP: 4.2099	Reactive groups: 0

Topological Properties
Globularity: 0.0699403	Sterimol/B1: 2.21122	Sterimol/B2: 3.79568	Sterimol/B3: 5.71437
Sterimol/B4: 6.45949	Sterimol/L: 12.5584

Surface and Volume Properties
Accessible surface: 482.69	Positive charged surface: 289.109	Negative charged surface: 183.166	Volume: 246.875
Hydrophobic surface: 411.175	Hydrophilic surface: 71.515

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	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.