MMsINC Database Search


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MMsINC code: MMs02472765

Type: Neutral
Formula: C₁₅H₁₆N₂

SMILES:

N(/N(C)c1ccccc1)=C(\C)/c1ccccc1

InChI:

InChI=1/C15H16N2/c1-13(14-9-5-3-6-10-14)16-17(2)15-11-7-4-8-12-15/h3-12H,1-2H3/b16-13+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=84.5964 kcal/mol

Physical Properties
Molecular Weight: 224.307 g/mol	logS: -3.38865	SlogP: 3.547	Reactive groups: 0

Topological Properties
Globularity: 0.0899259	Sterimol/B1: 2.31566	Sterimol/B2: 2.55854	Sterimol/B3: 4.4119
Sterimol/B4: 6.26012	Sterimol/L: 14.577

Surface and Volume Properties
Accessible surface: 462.726	Positive charged surface: 275.663	Negative charged surface: 187.063	Volume: 243.125
Hydrophobic surface: 456.838	Hydrophilic surface: 5.888

Pharmacophoric Properties
Hydrogen bond donors: 0	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.