MMsINC Database Search


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MMsINC code: MMs03224476

Type: Neutral
Formula: C₁₆H₁₈N₂O

SMILES:

Oc1c(C)c(C)c(N=Nc2ccccc2)c(C)c1C

InChI:

InChI=1/C16H18N2O/c1-10-12(3)16(19)13(4)11(2)15(10)18-17-14-8-6-5-7-9-14/h5-9,19H,1-4H3/b18-17+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=81.0157 kcal/mol

Physical Properties
Molecular Weight: 254.333 g/mol	logS: -3.55761	SlogP: 5.04128	Reactive groups: 0

Topological Properties
Globularity: 0.0483955	Sterimol/B1: 2.09549	Sterimol/B2: 2.93024	Sterimol/B3: 3.09873
Sterimol/B4: 7.46945	Sterimol/L: 14.6402

Surface and Volume Properties
Accessible surface: 496.529	Positive charged surface: 302.066	Negative charged surface: 194.463	Volume: 263.375
Hydrophobic surface: 460.47	Hydrophilic surface: 36.059

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.