MMsINC Database Search


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MMsINC code: MMs01224898

Type: Neutral
Formula: C₁₆H₁₆N₂O

SMILES:

O=C(N\N=C\c1ccc(cc1)CC)c1ccccc1

InChI:

InChI=1/C16H16N2O/c1-2-13-8-10-14(11-9-13)12-17-18-16(19)15-6-4-3-5-7-15/h3-12H,2H2,1H3,(H,18,19)/b17-12+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=76.6218 kcal/mol

Physical Properties
Molecular Weight: 252.317 g/mol	logS: -4.52729	SlogP: 3.01287	Reactive groups: 0

Topological Properties
Globularity: 0.011705	Sterimol/B1: 2.05441	Sterimol/B2: 3.42902	Sterimol/B3: 3.46544
Sterimol/B4: 4.65405	Sterimol/L: 18.5496

Surface and Volume Properties
Accessible surface: 524.062	Positive charged surface: 305.203	Negative charged surface: 218.859	Volume: 261.75
Hydrophobic surface: 426.325	Hydrophilic surface: 97.737

Pharmacophoric Properties
Hydrogen bond donors: 1	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.