MMsINC Database Search


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MMsINC code: MMs02430573

Type: Neutral
Formula: C₁₆H₁₆N₂O

SMILES:

Oc1ccccc1\C=N/N=C/CCc1ccccc1

InChI:

InChI=1/C16H16N2O/c19-16-11-5-4-10-15(16)13-18-17-12-6-9-14-7-2-1-3-8-14/h1-5,7-8,10-13,19H,6,9H2/b17-12+,18-13-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=83.4607 kcal/mol

Physical Properties
Molecular Weight: 252.317 g/mol	logS: -3.07434	SlogP: 3.42967	Reactive groups: 0

Topological Properties
Globularity: 0.0491176	Sterimol/B1: 3.11898	Sterimol/B2: 3.20112	Sterimol/B3: 3.38531
Sterimol/B4: 5.89773	Sterimol/L: 15.4754

Surface and Volume Properties
Accessible surface: 516.605	Positive charged surface: 322.575	Negative charged surface: 194.031	Volume: 262.125
Hydrophobic surface: 417.827	Hydrophilic surface: 98.778

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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.