MMsINC Database Search


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MMsINC code: MMs02232321

Type: Neutral
Formula: C₁₆H₁₆N₂O

SMILES:

Oc1cc(ccc1)\C=N\N1CCc2c(C1)cccc2

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=83.1422 kcal/mol

Physical Properties
Molecular Weight: 252.317 g/mol	logS: -2.84845	SlogP: 3.05077	Reactive groups: 0

Topological Properties
Globularity: 0.0390217	Sterimol/B1: 2.097	Sterimol/B2: 3.58548	Sterimol/B3: 4.35502
Sterimol/B4: 5.12797	Sterimol/L: 15.732

Surface and Volume Properties
Accessible surface: 509.23	Positive charged surface: 325.375	Negative charged surface: 183.855	Volume: 257.125
Hydrophobic surface: 432.437	Hydrophilic surface: 76.793

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.