MMsINC Database Search


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MMsINC code: MMs02641357

Type: Neutral
Formula: C₁₆H₁₆N₂

SMILES:

n1c2n(cc1-c1ccc(cc1)CC)C=CC(=C2)C

InChI:

InChI=1/C16H16N2/c1-3-13-4-6-14(7-5-13)15-11-18-9-8-12(2)10-16(18)17-15/h4-11H,3H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=52.0892 kcal/mol

Physical Properties
Molecular Weight: 236.318 g/mol	logS: -4.33044	SlogP: 4.00007	Reactive groups: 0

Topological Properties
Globularity: 0.0175975	Sterimol/B1: 2.04123	Sterimol/B2: 3.44128	Sterimol/B3: 3.45193
Sterimol/B4: 4.4977	Sterimol/L: 16.99

Surface and Volume Properties
Accessible surface: 492.294	Positive charged surface: 290.692	Negative charged surface: 201.602	Volume: 249.5
Hydrophobic surface: 441.384	Hydrophilic surface: 50.91

Pharmacophoric Properties
Hydrogen bond donors: 0	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.