MMsINC Database Search


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MMsINC code: MMs00597292

Type: Neutral
Formula: C₁₈H₁₆N₂

SMILES:

n1ccc(cc1)C(Nc1ccccc1)c1ccccc1

InChI:

InChI=1/C18H16N2/c1-3-7-15(8-4-1)18(16-11-13-19-14-12-16)20-17-9-5-2-6-10-17/h1-14,18,20H/t18-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=80.9293 kcal/mol

Physical Properties
Molecular Weight: 260.34 g/mol	logS: -3.459	SlogP: 4.3786	Reactive groups: 0

Topological Properties
Globularity: 0.239416	Sterimol/B1: 2.1376	Sterimol/B2: 3.70078	Sterimol/B3: 4.64369
Sterimol/B4: 7.71133	Sterimol/L: 13.9499

Surface and Volume Properties
Accessible surface: 508.428	Positive charged surface: 309.857	Negative charged surface: 198.571	Volume: 274.125
Hydrophobic surface: 485.141	Hydrophilic surface: 23.287

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