MMsINC Database Search


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MMsINC code: MMs02401789

Type: Neutral
Formula: C₁₄H₁₄N₂

SMILES:

N(=Nc1cc(ccc1)C)c1cc(ccc1)C

InChI:

InChI=1/C14H14N2/c1-11-5-3-7-13(9-11)15-16-14-8-4-6-12(2)10-14/h3-10H,1-2H3/b16-15+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=53.8666 kcal/mol

Physical Properties
Molecular Weight: 210.28 g/mol	logS: -4.22552	SlogP: 4.71884	Reactive groups: 0

Topological Properties
Globularity: 0.00672639	Sterimol/B1: 2.10397	Sterimol/B2: 2.51227	Sterimol/B3: 3.44769
Sterimol/B4: 5.69685	Sterimol/L: 15.331

Surface and Volume Properties
Accessible surface: 468.133	Positive charged surface: 264.956	Negative charged surface: 203.177	Volume: 226.375
Hydrophobic surface: 468.133	Hydrophilic surface: 0

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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.