MMsINC Database Search


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MMsINC code: MMs02305854

Type: Neutral
Formula: C₁₆H₁₈N₂

SMILES:

N(C(\C=C\Nc1ccccc1)C)c1ccccc1

InChI:

InChI=1/C16H18N2/c1-14(18-16-10-6-3-7-11-16)12-13-17-15-8-4-2-5-9-15/h2-14,17-18H,1H3/b13-12+/t14-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=64.7281 kcal/mol

Physical Properties
Molecular Weight: 238.334 g/mol	logS: -3.37192	SlogP: 4.1128	Reactive groups: 0

Topological Properties
Globularity: 0.080195	Sterimol/B1: 2.29914	Sterimol/B2: 2.49963	Sterimol/B3: 5.53476
Sterimol/B4: 6.20918	Sterimol/L: 16.1383

Surface and Volume Properties
Accessible surface: 516.278	Positive charged surface: 298.122	Negative charged surface: 218.156	Volume: 257.5
Hydrophobic surface: 457.01	Hydrophilic surface: 59.268

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 0	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.