MMsINC Database Search


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MMsINC code: MMs03176084

Type: Neutral
Formula: C₁₆H₁₈N₂

SMILES:

N(/Nc1ccccc1)=C\c1ccc(cc1)C(C)C

InChI:

InChI=1/C16H18N2/c1-13(2)15-10-8-14(9-11-15)12-17-18-16-6-4-3-5-7-16/h3-13,18H,1-2H3/b17-12+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=67.5249 kcal/mol

Physical Properties
Molecular Weight: 238.334 g/mol	logS: -4.51127	SlogP: 4.256	Reactive groups: 0

Topological Properties
Globularity: 0.0280658	Sterimol/B1: 2.37424	Sterimol/B2: 3.49985	Sterimol/B3: 4.87499
Sterimol/B4: 5.66447	Sterimol/L: 16.4349

Surface and Volume Properties
Accessible surface: 517.205	Positive charged surface: 317.624	Negative charged surface: 199.58	Volume: 263.625
Hydrophobic surface: 434.814	Hydrophilic surface: 82.391

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.