MMsINC Database Search


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MMsINC code: MMs02257712

Type: Neutral
Formula: C₁₅H₁₆N₂

SMILES:

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

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=77.44 kcal/mol

Physical Properties
Molecular Weight: 224.307 g/mol	logS: -3.34365	SlogP: 3.3265	Reactive groups: 0

Topological Properties
Globularity: 0.167598	Sterimol/B1: 2.16992	Sterimol/B2: 3.39866	Sterimol/B3: 3.63443
Sterimol/B4: 8.22358	Sterimol/L: 12.2405

Surface and Volume Properties
Accessible surface: 452.493	Positive charged surface: 323.97	Negative charged surface: 128.523	Volume: 240.875
Hydrophobic surface: 444.08	Hydrophilic surface: 8.413

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.