MMsINC Database Search


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MMsINC code: MMs03376424

Type: Neutral
Formula: C₁₄H₁₆N₂

SMILES:

n1ccccc1NC(Cc1ccccc1)C

InChI:

InChI=1/C14H16N2/c1-12(11-13-7-3-2-4-8-13)16-14-9-5-6-10-15-14/h2-10,12H,11H2,1H3,(H,15,16)/t12-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=45.4202 kcal/mol

Physical Properties
Molecular Weight: 212.296 g/mol	logS: -2.39104	SlogP: 3.12467	Reactive groups: 0

Topological Properties
Globularity: 0.2018	Sterimol/B1: 2.24848	Sterimol/B2: 3.31838	Sterimol/B3: 4.0558
Sterimol/B4: 7.16392	Sterimol/L: 11.9415

Surface and Volume Properties
Accessible surface: 452.101	Positive charged surface: 285.72	Negative charged surface: 166.381	Volume: 229.625
Hydrophobic surface: 404.102	Hydrophilic surface: 47.999

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.