MMsINC Database Search


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MMsINC code: MMs03221607

Type: Neutral
Formula: C₁₆H₁₈N₂O

SMILES:

Oc1ccc(N=Nc2ccc(cc2)C(C)(C)C)cc1

InChI:

InChI=1/C16H18N2O/c1-16(2,3)12-4-6-13(7-5-12)17-18-14-8-10-15(19)11-9-14/h4-11,19H,1-3H3/b18-17+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=76.3143 kcal/mol

Physical Properties
Molecular Weight: 254.333 g/mol	logS: -4.93531	SlogP: 5.1051	Reactive groups: 0

Topological Properties
Globularity: 0.0292964	Sterimol/B1: 2.37318	Sterimol/B2: 3.44936	Sterimol/B3: 4.4429
Sterimol/B4: 4.87571	Sterimol/L: 16.7837

Surface and Volume Properties
Accessible surface: 519.629	Positive charged surface: 310.748	Negative charged surface: 208.88	Volume: 264
Hydrophobic surface: 414.564	Hydrophilic surface: 105.065

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.