MMsINC Database Search


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MMsINC code: MMs02849076

Type: Neutral
Formula: C₁₆H₁₆N₂O

SMILES:

O(c1cc2c([nH]cc2CCN)cc1)c1ccccc1

InChI:

InChI=1/C16H16N2O/c17-9-8-12-11-18-16-7-6-14(10-15(12)16)19-13-4-2-1-3-5-13/h1-7,10-11,18H,8-9,17H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=55.4899 kcal/mol

Physical Properties
Molecular Weight: 252.317 g/mol	logS: -3.18388	SlogP: 3.46137	Reactive groups: 0

Topological Properties
Globularity: 0.104416	Sterimol/B1: 2.92811	Sterimol/B2: 4.02215	Sterimol/B3: 4.70032
Sterimol/B4: 6.27918	Sterimol/L: 13.6452

Surface and Volume Properties
Accessible surface: 502.92	Positive charged surface: 321.983	Negative charged surface: 177.028	Volume: 256.5
Hydrophobic surface: 388.914	Hydrophilic surface: 114.006

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 1	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

MMs02849077
PUBCHEM-ZINC02010930