MMsINC Database Search


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MMsINC code: MMs03765775

Type: Neutral
Formula: C₁₇H₁₆N₂O

SMILES:

Oc1[nH]c2c(cccc2)c1/C(=N/Cc1ccccc1)/C

InChI:

InChI=1/C17H16N2O/c1-12(18-11-13-7-3-2-4-8-13)16-14-9-5-6-10-15(14)19-17(16)20/h2-10,19-20H,11H2,1H3/b18-12-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=74.8631 kcal/mol

Physical Properties
Molecular Weight: 264.328 g/mol	logS: -3.79903	SlogP: 4.1491	Reactive groups: 0

Topological Properties
Globularity: 0.221179	Sterimol/B1: 2.12724	Sterimol/B2: 2.51842	Sterimol/B3: 5.74494
Sterimol/B4: 7.48977	Sterimol/L: 12.8109

Surface and Volume Properties
Accessible surface: 495.672	Positive charged surface: 284.348	Negative charged surface: 209.664	Volume: 268.375
Hydrophobic surface: 413.217	Hydrophilic surface: 82.455

Pharmacophoric Properties
Hydrogen bond donors: 2	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

MMs03765776
PUBCHEM-ZINC06492640